CID 492304

Ac-asp-glu-tyr-glu-cha-cys-oh

Structural Information

Molecular Formula
C37H52N6O15S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C37H52N6O15S/c1-19(44)38-27(17-31(50)51)36(56)40-24(12-14-30(48)49)33(53)42-26(16-21-7-9-22(45)10-8-21)34(54)39-23(11-13-29(46)47)32(52)41-25(15-20-5-3-2-4-6-20)35(55)43-28(18-59)37(57)58/h7-10,20,23-28,45,59H,2-6,11-18H2,1H3,(H,38,44)(H,39,54)(H,40,56)(H,41,52)(H,42,53)(H,43,55)(H,46,47)(H,48,49)(H,50,51)(H,57,58)/t23-,24-,25-,26-,27-,28-/m0/s1
InChIKey
USUQWXFKQYCDKS-QUQVWLGBSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

852.3211 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.32838 273.5
[M+Na]+ 875.31032 269.4
[M-H]- 851.31382 279.4
[M+NH4]+ 870.35492 275.4
[M+K]+ 891.28426 265.6
[M+H-H2O]+ 835.31836 251.2
[M+HCOO]- 897.31930 275.8
[M+CH3COO]- 911.33495 278.4
[M+Na-2H]- 873.29577 311.5
[M]+ 852.32055 308.3
[M]- 852.32165 308.3
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.