CID 4369330

D-(l-a-aminoadipoyl)-l-cysteinyl-d-isodehydrovaline

Structural Information

Molecular Formula
C14H23N3O6S
SMILES
CC(=C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N
InChI
InChI=1S/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h8-9,11,24H,1,3-6,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1
InChIKey
BGZJEMYSINIAHS-ATZCPNFKSA-N
Compound name
(2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxy-2-methylprop-2-enyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.13077 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13805 185.4
[M+Na]+ 384.11999 183.9
[M-H]- 360.12349 180.5
[M+NH4]+ 379.16459 197.8
[M+K]+ 400.09393 183.3
[M+H-H2O]+ 344.12803 177.7
[M+HCOO]- 406.12897 184.4
[M+CH3COO]- 420.14462 219.4
[M+Na-2H]- 382.10544 176.4
[M]+ 361.13022 183.9
[M]- 361.13132 183.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.