CID 497570

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

Structural Information

Molecular Formula
C17H25N3O11S
SMILES
C(CC(=O)O)[C@@H](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/C17H25N3O11S/c21-11(3-6-14(26)27)18-8(1-4-12(22)23)15(28)19-9(2-5-13(24)25)16(29)20-10(7-32)17(30)31/h8-10,32H,1-7H2,(H,18,21)(H,19,28)(H,20,29)(H,22,23)(H,24,25)(H,26,27)(H,30,31)/t8-,9-,10-/m0/s1
InChIKey
XSGSROLHAFZYEL-GUBZILKMSA-N
Compound name
(4S)-5-[[(2S)-4-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

479.12097 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.12825 214.1
[M+Na]+ 502.11019 221.7
[M-H]- 478.11369 224.3
[M+NH4]+ 497.15479 221.7
[M+K]+ 518.08413 216.1
[M+H-H2O]+ 462.11823 213.6
[M+HCOO]- 524.11917 197.9
[M+CH3COO]- 538.13482 236.1
[M+Na-2H]- 500.09564 204.9
[M]+ 479.12042 205.9
[M]- 479.12152 205.9
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.