CID 6398414

Delta-(l-alpha-aminoadipoyl)-l-cysteinyl-d-vinylglycine

Structural Information

Molecular Formula
C13H21N3O6S
SMILES
C=C[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N
InChI
InChI=1S/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8+,9-/m0/s1
InChIKey
JJJCGQKXGIRXKN-YIZRAAEISA-N
Compound name
(2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyprop-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

347.1151 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.12238 180.9
[M+Na]+ 370.10432 180.0
[M-H]- 346.10782 176.1
[M+NH4]+ 365.14892 190.3
[M+K]+ 386.07826 178.9
[M+H-H2O]+ 330.11236 173.1
[M+HCOO]- 392.11330 191.1
[M+CH3COO]- 406.12895 215.4
[M+Na-2H]- 368.08977 173.4
[M]+ 347.11455 179.6
[M]- 347.11565 179.6
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.