PubChemLite - 2-[(3s,6s,9s,12s,15s,21s,24s,27s,30r,33s)-21-(4-aminobutyl)-24-(2-amino-2-oxoethyl)-6-benzyl-3,12,27-tris(hydroxymethyl)-30-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]acetic acid (C51H70N12O17)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CCCCN)CC(=O)N)CO)CC4=CC=C(C=C4)O)CO)CC5=CC=CC=C5)CC(=O)O)CO

InChI

InChI=1S/C51H70N12O17/c52-17-5-4-10-30-50(79)62-18-6-12-39(62)49(78)60-36(25-65)47(76)57-34(23-41(69)70)45(74)55-31(20-27-8-2-1-3-9-27)43(72)61-37(26-66)51(80)63-19-7-11-38(63)48(77)58-32(21-28-13-15-29(67)16-14-28)42(71)59-35(24-64)46(75)56-33(22-40(53)68)44(73)54-30/h1-3,8-9,13-16,30-39,64-67H,4-7,10-12,17-26,52H2,(H2,53,68)(H,54,73)(H,55,74)(H,56,75)(H,57,76)(H,58,77)(H,59,71)(H,60,78)(H,61,72)(H,69,70)/t30-,31-,32+,33-,34-,35-,36-,37-,38-,39-/m0/s1

InChIKey

CEXDHZFNPZDBOF-DWWUOENTSA-N

Compound name

2-[(3S,6S,9S,12S,15S,21S,24S,27S,30R,33S)-21-(4-aminobutyl)-24-(2-amino-2-oxoethyl)-6-benzyl-3,12,27-tris(hydroxymethyl)-30-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]acetic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1123.5055	284.2
[M+Na]+	1145.4874	284.6
[M-H]-	1121.4909	269.9
[M+NH4]+	1140.5320	278.7
[M+K]+	1161.4614	269.7
[M+H-H2O]+	1105.4955	251.8
[M+HCOO]-	1167.4964	279.1
[M+CH3COO]-	1181.5121	281.5
[M+Na-2H]-	1143.4729	278.9
[M]+	1122.4977	281.6
[M]-	1122.4987	281.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1123.5055

284.2

[M+Na]+

1145.4874

284.6

[M-H]-

1121.4909

269.9

[M+NH4]+

1140.5320

278.7

[M+K]+

1161.4614

269.7

[M+H-H2O]+

1105.4955

251.8

[M+HCOO]-

1167.4964

279.1

[M+CH3COO]-

1181.5121

281.5

[M+Na-2H]-

1143.4729

278.9

[M]+

1122.4977

281.6

[M]-

1122.4987

281.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[(3s,6s,9s,12s,15s,21s,24s,27s,30r,33s)-21-(4-aminobutyl)-24-(2-amino-2-oxoethyl)-6-benzyl-3,12,27-tris(hydroxymethyl)-30-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe