CID 9571321

Nsc642606

Structural Information

Molecular Formula
C27H30N6O6S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C(\C)/CC(=O)NC2=CC=C(C=C2)NC(=O)/C(=N\NS(=O)(=O)C3=CC=C(C=C3)C)/C
InChI
InChI=1S/C27H30N6O6S2/c1-18-5-13-24(14-6-18)40(36,37)32-30-20(3)17-26(34)28-22-9-11-23(12-10-22)29-27(35)21(4)31-33-41(38,39)25-15-7-19(2)8-16-25/h5-16,32-33H,17H2,1-4H3,(H,28,34)(H,29,35)/b30-20+,31-21-
InChIKey
BDZXUBWQVBLGJZ-FEGSLFPESA-N
Compound name
(3E)-3-[(4-methylphenyl)sulfonylhydrazinylidene]-N-[4-[[(2Z)-2-[(4-methylphenyl)sulfonylhydrazinylidene]propanoyl]amino]phenyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.1668 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.17408 236.9
[M+Na]+ 621.15602 236.0
[M-H]- 597.15952 245.7
[M+NH4]+ 616.20062 237.6
[M+K]+ 637.12996 231.9
[M+H-H2O]+ 581.16406 225.0
[M+HCOO]- 643.16500 250.6
[M+CH3COO]- 657.18065 270.7
[M+Na-2H]- 619.14147 242.3
[M]+ 598.16625 239.3
[M]- 598.16735 239.3
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.