CID 18218193

Cysteinyl-aspartate

Structural Information

Molecular Formula
C7H12N2O5S
SMILES
C(C(C(=O)O)NC(=O)C(CS)N)C(=O)O
InChI
InChI=1S/C7H12N2O5S/c8-3(2-15)6(12)9-4(7(13)14)1-5(10)11/h3-4,15H,1-2,8H2,(H,9,12)(H,10,11)(H,13,14)
InChIKey
TULNGKSILXCZQT-UHFFFAOYSA-N
Compound name
2-[(2-amino-3-sulfanylpropanoyl)amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

271
Patents

236.04669 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.05397 151.1
[M+Na]+ 259.03591 153.9
[M-H]- 235.03941 147.4
[M+NH4]+ 254.08051 165.8
[M+K]+ 275.00985 153.1
[M+H-H2O]+ 219.04395 144.7
[M+HCOO]- 281.04489 163.7
[M+CH3COO]- 295.06054 190.1
[M+Na-2H]- 257.02136 147.5
[M]+ 236.04614 149.9
[M]- 236.04724 149.9
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

patents stripe