CID 6441282

Dtxsid20889455

Structural Information

Molecular Formula
C27H24N4O7S3
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)/C(=C/C4=CC=C(C=C4)N(C)CCS(=O)(=O)O)/C#N)S(=O)(=O)O
InChI
InChI=1S/C27H24N4O7S3/c1-17-3-12-23-24(25(17)41(36,37)38)39-27(30-23)19-6-8-21(9-7-19)29-26(32)20(16-28)15-18-4-10-22(11-5-18)31(2)13-14-40(33,34)35/h3-12,15H,13-14H2,1-2H3,(H,29,32)(H,33,34,35)(H,36,37,38)/b20-15+
InChIKey
YSNTXQGYWAKSAZ-HMMYKYKNSA-N
Compound name
2-[4-[[(E)-2-cyano-3-[4-[methyl(2-sulfoethyl)amino]phenyl]prop-2-enoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

612.0807 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.08798 265.5
[M+Na]+ 635.06992 271.6
[M-H]- 611.07342 269.9
[M+NH4]+ 630.11452 266.9
[M+K]+ 651.04386 264.9
[M+H-H2O]+ 595.07796 252.0
[M+HCOO]- 657.07890 265.0
[M+CH3COO]- 671.09455 258.7
[M+Na-2H]- 633.05537 266.6
[M]+ 612.08015 265.1
[M]- 612.08125 265.1
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.