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 220.0
[M+Na]+ 635.06992 227.1
[M+NH4]+ 630.11452 219.6
[M+K]+ 651.04386 218.8
[M-H]- 611.07342 215.0
[M+Na-2H]- 633.05537 223.2
[M]+ 612.08015 219.7
[M]- 612.08125 219.7
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.