CID 448130

L-delta-(alpha-aminoadipoyl)-l-cysteinyl-d-valine

Structural Information

Molecular Formula
C14H25N3O6S
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/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1
InChIKey
BYEIJZFKOAXBBV-ATZCPNFKSA-N
Compound name
(2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

53
References

221
Patents

363.1464 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.15368 186.4
[M+Na]+ 386.13562 184.6
[M-H]- 362.13912 181.5
[M+NH4]+ 381.18022 200.1
[M+K]+ 402.10956 184.6
[M+H-H2O]+ 346.14366 178.7
[M+HCOO]- 408.14460 186.2
[M+CH3COO]- 422.16025 220.1
[M+Na-2H]- 384.12107 177.4
[M]+ 363.14585 185.7
[M]- 363.14695 185.7
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.