CID 492295

Glut-met-glu-glu-cys-oh

Structural Information

Molecular Formula
C23H36N4O12S2
SMILES
CSCC[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)CCCC(=O)O
InChI
InChI=1S/C23H36N4O12S2/c1-41-10-9-14(24-16(28)3-2-4-17(29)30)22(37)26-12(5-7-18(31)32)20(35)25-13(6-8-19(33)34)21(36)27-15(11-40)23(38)39/h12-15,40H,2-11H2,1H3,(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
MZLFCXWTWUJZOA-AJNGGQMLSA-N
Compound name
(4S)-4-[[(2S)-2-(4-carboxybutanoylamino)-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

624.1771 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.18438 242.3
[M+Na]+ 647.16632 248.3
[M-H]- 623.16982 251.8
[M+NH4]+ 642.21092 251.2
[M+K]+ 663.14026 246.3
[M+H-H2O]+ 607.17436 240.9
[M+HCOO]- 669.17530 217.0
[M+CH3COO]- 683.19095 263.5
[M+Na-2H]- 645.15177 255.6
[M]+ 624.17655 234.5
[M]- 624.17765 234.5
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.