CID 5275441

Chembl179318

Structural Information

Molecular Formula
C27H25NO4S
SMILES
C1CCC(CC1)C2=C(N(C3=C2C=CC(=C3)C(=O)O)S(=O)(=O)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C27H25NO4S/c29-27(30)21-16-17-23-24(18-21)28(33(31,32)22-14-8-3-9-15-22)26(20-12-6-2-7-13-20)25(23)19-10-4-1-5-11-19/h2-3,6-9,12-19H,1,4-5,10-11H2,(H,29,30)
InChIKey
ITHMQOQUXFOUON-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)-3-cyclohexyl-2-phenylindole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

459.15042 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.15770 209.9
[M+Na]+ 482.13964 216.1
[M-H]- 458.14314 220.7
[M+NH4]+ 477.18424 218.6
[M+K]+ 498.11358 209.3
[M+H-H2O]+ 442.14768 200.6
[M+HCOO]- 504.14862 221.1
[M+CH3COO]- 518.16427 217.7
[M+Na-2H]- 480.12509 209.2
[M]+ 459.14987 210.0
[M]- 459.15097 210.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe