CID 54244650

Schembl2439885

Structural Information

Molecular Formula
C12H18ClN3O8S
SMILES
C(CC(=O)NC(CSC(C(=O)O)Cl)C(=O)NCC(=O)O)C(C(=O)O)N
InChI
InChI=1S/C12H18ClN3O8S/c13-9(12(23)24)25-4-6(10(20)15-3-8(18)19)16-7(17)2-1-5(14)11(21)22/h5-6,9H,1-4,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)(H,23,24)
InChIKey
QSJWCVDVLJSMFK-UHFFFAOYSA-N
Compound name
2-amino-5-[[3-[carboxy(chloro)methyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

399.05032 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.05760 181.7
[M+Na]+ 422.03954 180.8
[M-H]- 398.04304 176.2
[M+NH4]+ 417.08414 197.9
[M+K]+ 438.01348 179.5
[M+H-H2O]+ 382.04758 176.1
[M+HCOO]- 444.04852 184.2
[M+CH3COO]- 458.06417 219.7
[M+Na-2H]- 420.02499 174.3
[M]+ 399.04977 182.8
[M]- 399.05087 182.8
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