CID 497569

N-(3-carboxypropanoyl)-l-leucyl-l-.alpha.-glutamyl-l-.alpha.-glutamyl-l-cysteine

Structural Information

Molecular Formula
C23H36N4O12S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C23H36N4O12S/c1-11(2)9-14(24-16(28)5-8-19(33)34)22(37)26-12(3-6-17(29)30)20(35)25-13(4-7-18(31)32)21(36)27-15(10-40)23(38)39/h11-15,40H,3-10H2,1-2H3,(H,24,28)(H,25,35)(H,26,37)(H,27,36)(H,29,30)(H,31,32)(H,33,34)(H,38,39)/t12-,13-,14-,15-/m0/s1
InChIKey
PCRIVPZOHZVREU-AJNGGQMLSA-N
Compound name
(4S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-(3-carboxypropanoylamino)-4-methylpentanoyl]amino]butanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

592.205 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.21228 231.8
[M+Na]+ 615.19422 240.5
[M-H]- 591.19772 246.3
[M+NH4]+ 610.23882 243.5
[M+K]+ 631.16816 237.8
[M+H-H2O]+ 575.20226 231.4
[M+HCOO]- 637.20320 205.4
[M+CH3COO]- 651.21885 261.9
[M+Na-2H]- 613.17967 254.5
[M]+ 592.20445 223.2
[M]- 592.20555 223.2
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.