CID 392007

Nsc691806

Structural Information

Molecular Formula
C30H26N10O5S2
SMILES
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=C(N(N=C3NC4=CC=CC=C4)C5=CC=C(C=C5)S(=O)(=O)NC6=NC=NC=C6)C
InChI
InChI=1S/C30H26N10O5S2/c1-20-18-28(37-45-20)39-47(43,44)25-12-8-23(9-13-25)34-35-29-21(2)40(36-30(29)33-22-6-4-3-5-7-22)24-10-14-26(15-11-24)46(41,42)38-27-16-17-31-19-32-27/h3-19H,1-2H3,(H,33,36)(H,37,39)(H,31,32,38)
InChIKey
ZKACPEZNSSVIGA-UHFFFAOYSA-N
Compound name
4-[[3-anilino-5-methyl-1-[4-(pyrimidin-4-ylsulfamoyl)phenyl]pyrazol-4-yl]diazenyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.1529 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.16018 245.5
[M+Na]+ 693.14212 253.4
[M-H]- 669.14562 262.9
[M+NH4]+ 688.18672 241.2
[M+K]+ 709.11606 247.1
[M+H-H2O]+ 653.15016 235.2
[M+HCOO]- 715.15110 261.6
[M+CH3COO]- 729.16675 251.3
[M+Na-2H]- 691.12757 254.1
[M]+ 670.15235 252.3
[M]- 670.15345 252.3
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.