CID 90657215

Chebi:136831

Structural Information

Molecular Formula
C15H18N4O4S
SMILES
C1=CC=C2C(=C1)C(=CN2)C/C(=N\O)/SC[C@@H](C(=O)NCC(=O)O)N
InChI
InChI=1S/C15H18N4O4S/c16-11(15(22)18-7-14(20)21)8-24-13(19-23)5-9-6-17-12-4-2-1-3-10(9)12/h1-4,6,11,17,23H,5,7-8,16H2,(H,18,22)(H,20,21)/b19-13+/t11-/m0/s1
InChIKey
PQEHILHGDWJAOT-YODGCNRUSA-N
Compound name
2-[[(2R)-2-amino-3-[(E)-N-hydroxy-C-(1H-indol-3-ylmethyl)carbonimidoyl]sulfanylpropanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

350.1049 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.11218 178.0
[M+Na]+ 373.09412 182.3
[M+NH4]+ 368.13872 181.4
[M+K]+ 389.06806 180.4
[M-H]- 349.09762 176.6
[M+Na-2H]- 371.07957 178.7
[M]+ 350.10435 177.7
[M]- 350.10545 177.7
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

No patent data available for this compound.