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 177.7
[M+Na]+ 373.09412 181.2
[M-H]- 349.09762 177.4
[M+NH4]+ 368.13872 189.6
[M+K]+ 389.06806 177.3
[M+H-H2O]+ 333.10216 170.2
[M+HCOO]- 395.10310 192.4
[M+CH3COO]- 409.11875 211.8
[M+Na-2H]- 371.07957 177.6
[M]+ 350.10435 177.9
[M]- 350.10545 177.9
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

No patent data available for this compound.