CID 497571

N-(4-carboxybutanoyl)-l-.alpha.-glutamyl-l-.alpha.-glutamyl-l-cysteine

Structural Information

Molecular Formula
C18H27N3O11S
SMILES
C(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)O)CC(=O)O
InChI
InChI=1S/C18H27N3O11S/c22-12(2-1-3-13(23)24)19-9(4-6-14(25)26)16(29)20-10(5-7-15(27)28)17(30)21-11(8-33)18(31)32/h9-11,33H,1-8H2,(H,19,22)(H,20,29)(H,21,30)(H,23,24)(H,25,26)(H,27,28)(H,31,32)/t9-,10-,11-/m0/s1
InChIKey
NOPNITCYQPORJT-DCAQKATOSA-N
Compound name
(4S)-4-(4-carboxybutanoylamino)-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

493.13663 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.14391 217.6
[M+Na]+ 516.12585 225.0
[M-H]- 492.12935 227.4
[M+NH4]+ 511.17045 225.2
[M+K]+ 532.09979 219.8
[M+H-H2O]+ 476.13389 217.0
[M+HCOO]- 538.13483 200.9
[M+CH3COO]- 552.15048 238.8
[M+Na-2H]- 514.11130 207.9
[M]+ 493.13608 209.4
[M]- 493.13718 209.4
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.