CID 448130

N-[(5s)-5-ammonio-5-carboxylatopentanoyl]-l-cysteinyl-d-valinate

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
2
Annotation Hits

53
References

237
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 183.9
[M+Na]+ 386.13562 182.2
[M+NH4]+ 381.18022 210.7
[M+K]+ 402.10956 183.4
[M-H]- 362.13912 177.6
[M+Na-2H]- 384.12107 178.5
[M]+ 363.14585 181.0
[M]- 363.14695 181.0
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

patents stripe