CID 485279

Ac-tyr-glu-trp-oh

Structural Information

Molecular Formula
C27H30N4O8
SMILES
CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C27H30N4O8/c1-15(32)29-22(12-16-6-8-18(33)9-7-16)26(37)30-21(10-11-24(34)35)25(36)31-23(27(38)39)13-17-14-28-20-5-3-2-4-19(17)20/h2-9,14,21-23,28,33H,10-13H2,1H3,(H,29,32)(H,30,37)(H,31,36)(H,34,35)(H,38,39)/t21-,22-,23-/m0/s1
InChIKey
ADUIPHHSLUVZFE-VABKMULXSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.20636 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.21364 221.6
[M+Na]+ 561.19558 218.7
[M-H]- 537.19908 221.9
[M+NH4]+ 556.24018 222.7
[M+K]+ 577.16952 218.3
[M+H-H2O]+ 521.20362 212.7
[M+HCOO]- 583.20456 233.6
[M+CH3COO]- 597.22021 249.6
[M+Na-2H]- 559.18103 216.5
[M]+ 538.20581 220.7
[M]- 538.20691 220.7
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.