CID 4369448

9002-61-3

Structural Information

Molecular Formula
C11H19N3O6S
SMILES
C(C[C@@H](C(=O)O)N)CC(=O)N[C@@H](CS)C(=O)NCC(=O)O
InChI
InChI=1S/C11H19N3O6S/c12-6(11(19)20)2-1-3-8(15)14-7(5-21)10(18)13-4-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1
InChIKey
XFOOPZIJVVDYHI-BQBZGAKWSA-N
Compound name
(2S)-2-amino-6-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

24
Patents

321.09946 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.10674 172.9
[M+Na]+ 344.08868 172.8
[M-H]- 320.09218 168.4
[M+NH4]+ 339.13328 183.5
[M+K]+ 360.06262 172.0
[M+H-H2O]+ 304.09672 165.2
[M+HCOO]- 366.09766 184.5
[M+CH3COO]- 380.11331 209.3
[M+Na-2H]- 342.07413 167.3
[M]+ 321.09891 172.2
[M]- 321.10001 172.2
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