CID 135499559

Nsc659620

Structural Information

Molecular Formula
C25H21N5O6S3
SMILES
CC1=C(C2=CC=CC=C2N1)/C(=C(/C=N/C(=S)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CS4)\C(=O)C(=O)OC)/O
InChI
InChI=1S/C25H21N5O6S3/c1-14-20(17-5-3-4-6-19(17)28-14)21(31)18(22(32)23(33)36-2)13-27-24(37)29-15-7-9-16(10-8-15)39(34,35)30-25-26-11-12-38-25/h3-13,28,31H,1-2H3,(H,26,30)(H,29,37)/b21-18+,27-13+
InChIKey
NBCJTPOARUXZMB-KKESRTKMSA-N
Compound name
methyl (E)-4-hydroxy-4-(2-methyl-1H-indol-3-yl)-2-oxo-3-[(E)-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyliminomethyl]but-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.06537 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.07265 232.4
[M+Na]+ 606.05459 235.7
[M-H]- 582.05809 238.0
[M+NH4]+ 601.09919 236.0
[M+K]+ 622.02853 229.3
[M+H-H2O]+ 566.06263 226.9
[M+HCOO]- 628.06357 236.2
[M+CH3COO]- 642.07922 249.5
[M+Na-2H]- 604.04004 234.4
[M]+ 583.06482 236.0
[M]- 583.06592 236.0
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.