CID 3059455

76557-39-6

Structural Information

Molecular Formula
C24H23N3O4S2
SMILES
CC1=CC=C(N1S(=O)(=O)C2=CC(=CC(=C2NC3=CC=CC=C3)NCC4=CSC=C4)C(=O)O)C
InChI
InChI=1S/C24H23N3O4S2/c1-16-8-9-17(2)27(16)33(30,31)22-13-19(24(28)29)12-21(25-14-18-10-11-32-15-18)23(22)26-20-6-4-3-5-7-20/h3-13,15,25-26H,14H2,1-2H3,(H,28,29)
InChIKey
UTTFVMPLWDWRJD-UHFFFAOYSA-N
Compound name
4-anilino-3-(2,5-dimethylpyrrol-1-yl)sulfonyl-5-(thiophen-3-ylmethylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.113 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.12028 213.9
[M+Na]+ 504.10222 222.2
[M-H]- 480.10572 225.6
[M+NH4]+ 499.14682 223.4
[M+K]+ 520.07616 215.0
[M+H-H2O]+ 464.11026 206.6
[M+HCOO]- 526.11120 228.4
[M+CH3COO]- 540.12685 234.3
[M+Na-2H]- 502.08767 212.7
[M]+ 481.11245 219.7
[M]- 481.11355 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.