PubChemLite - 3-[(2r,4r,5r)-4-amino-5,6-dihydroxy-6-methyloxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one (C26H24N4O4)

Structural Information

Molecular Formula

SMILES

CC1([C@@H]([C@@H](C[C@@H](O1)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)CNC5=O)N)O)O

InChI

InChI=1S/C26H24N4O4/c1-26(33)24(31)15(27)10-18(34-26)30-17-9-5-3-7-13(17)20-21-14(11-28-25(21)32)19-12-6-2-4-8-16(12)29-22(19)23(20)30/h2-9,15,18,24,29,31,33H,10-11,27H2,1H3,(H,28,32)/t15-,18-,24-,26?/m1/s1

InChIKey

LPTYIIOZCJOTKS-FNMALOSOSA-N

Compound name

3-[(2R,4R,5R)-4-amino-5,6-dihydroxy-6-methyloxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one

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]+	457.18703	202.4
[M+Na]+	479.16897	214.0
[M-H]-	455.17247	208.4
[M+NH4]+	474.21357	215.5
[M+K]+	495.14291	206.3
[M+H-H2O]+	439.17701	195.8
[M+HCOO]-	501.17795	212.1
[M+CH3COO]-	515.19360	210.7
[M+Na-2H]-	477.15442	201.5
[M]+	456.17920	203.9
[M]-	456.18030	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.18703

202.4

[M+Na]+

479.16897

214.0

[M-H]-

455.17247

208.4

[M+NH4]+

474.21357

215.5

[M+K]+

495.14291

206.3

[M+H-H2O]+

439.17701

195.8

[M+HCOO]-

501.17795

212.1

[M+CH3COO]-

515.19360

210.7

[M+Na-2H]-

477.15442

201.5

[M]+

456.17920

203.9

[M]-

456.18030

203.9

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

3-[(2r,4r,5r)-4-amino-5,6-dihydroxy-6-methyloxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe