CID 3060836

78311-77-0

Structural Information

Molecular Formula
C23H23N9O3S
SMILES
CC1=NC(=NC=C1)N(CCC2=NNN=N2)S(=O)(=O)C3=CC=C(C=C3)N=CC4=CC=C(C=C4)NC(=O)C
InChI
InChI=1S/C23H23N9O3S/c1-16-11-13-24-23(26-16)32(14-12-22-28-30-31-29-22)36(34,35)21-9-7-19(8-10-21)25-15-18-3-5-20(6-4-18)27-17(2)33/h3-11,13,15H,12,14H2,1-2H3,(H,27,33)(H,28,29,30,31)
InChIKey
QQBJXUCRHWLNGY-UHFFFAOYSA-N
Compound name
N-[4-[[4-[(4-methylpyrimidin-2-yl)-[2-(2H-tetrazol-5-yl)ethyl]sulfamoyl]phenyl]iminomethyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.16446 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.17174 215.2
[M+Na]+ 528.15368 221.3
[M-H]- 504.15718 222.7
[M+NH4]+ 523.19828 214.9
[M+K]+ 544.12762 214.0
[M+H-H2O]+ 488.16172 202.7
[M+HCOO]- 550.16266 229.2
[M+CH3COO]- 564.17831 245.2
[M+Na-2H]- 526.13913 219.6
[M]+ 505.16391 218.1
[M]- 505.16501 218.1
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.