CID 163191541

(2s,3r)-n-[(3s,7s,13s,16s,22r,27s,30s,32s)-16-(2-amino-2-oxoethyl)-13-[(4-hydroxyphenyl)methyl]-32-methyl-22,27-bis(2-methylpropyl)-2,6,12,15,18,21,24,26,29-nonaoxo-5-oxa-1,11,14,17,20,23,28-heptazatricyclo[28.3.0.07,11]tritriacontan-3-yl]-2-(butanoylamino)-3-methylpentanamide

Structural Information

Molecular Formula
C53H80N10O14
SMILES
CCCC(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC(=O)CC(=O)[C@@H](NC(=O)[C@@H]3C[C@@H](CN3C1=O)C)CC(C)C)CC(C)C)CC(=O)N)CC4=CC=C(C=C4)O
InChI
InChI=1S/C53H80N10O14/c1-9-12-43(67)61-46(31(8)10-2)50(73)60-38-27-77-53(76)39-13-11-18-62(39)51(74)37(22-32-14-16-33(64)17-15-32)59-48(71)36(23-42(54)66)57-45(69)25-55-47(70)35(20-29(5)6)56-44(68)24-41(65)34(19-28(3)4)58-49(72)40-21-30(7)26-63(40)52(38)75/h14-17,28-31,34-40,46,64H,9-13,18-27H2,1-8H3,(H2,54,66)(H,55,70)(H,56,68)(H,57,69)(H,58,72)(H,59,71)(H,60,73)(H,61,67)/t30-,31+,34-,35+,36-,37-,38-,39-,40-,46-/m0/s1
InChIKey
VJNXGGVCMFEVSM-MJDUDGJOSA-N
Compound name
(2S,3R)-N-[(3S,7S,13S,16S,22R,27S,30S,32S)-16-(2-amino-2-oxoethyl)-13-[(4-hydroxyphenyl)methyl]-32-methyl-22,27-bis(2-methylpropyl)-2,6,12,15,18,21,24,26,29-nonaoxo-5-oxa-1,11,14,17,20,23,28-heptazatricyclo[28.3.0.07,11]tritriacontan-3-yl]-2-(butanoylamino)-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1080.5856 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1081.5929 312.3
[M+Na]+ 1103.5748 311.1
[M-H]- 1079.5783 304.5
[M+NH4]+ 1098.6194 308.7
[M+K]+ 1119.5488 296.7
[M+H-H2O]+ 1063.5829 280.6
[M+HCOO]- 1125.5838 308.5
[M+CH3COO]- 1139.5995 310.3
[M+Na-2H]- 1101.5603 318.0
[M]+ 1080.5851 321.6
[M]- 1080.5861 321.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.