CID 385614

Nsc676919

Structural Information

Molecular Formula
C27H25N5O10S2
SMILES
COC1=CC=C(C=C1)NC(=O)CC(=O)N2C(=O)C(C(=N2)C3=CC=CC=C3)N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C27H25N5O10S2/c1-41-21-11-7-19(8-12-21)28-23(33)17-24(34)32-27(35)26(25(31-32)18-5-3-2-4-6-18)30-29-20-9-13-22(14-10-20)43(36,37)16-15-42-44(38,39)40/h2-14,26H,15-17H2,1H3,(H,28,33)(H,38,39,40)
InChIKey
IVGSVSZOUKWIEU-UHFFFAOYSA-N
Compound name
2-[4-[[1-[3-(4-methoxyanilino)-3-oxopropanoyl]-5-oxo-3-phenyl-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

643.1043 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.11158 243.3
[M+Na]+ 666.09352 245.3
[M-H]- 642.09702 253.6
[M+NH4]+ 661.13812 241.7
[M+K]+ 682.06746 242.6
[M+H-H2O]+ 626.10156 233.0
[M+HCOO]- 688.10250 254.6
[M+CH3COO]- 702.11815 265.2
[M+Na-2H]- 664.07897 248.4
[M]+ 643.10375 251.5
[M]- 643.10485 251.5
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.