CID 25109017

Schembl13209879

Structural Information

Molecular Formula
C27H18FNO4
SMILES
C1=CC=C2C(=C1)C=CC3=C2C(=C(N3CC4=CC(=CC=C4)C(=O)O)C(=O)O)C5=CC=CC=C5F
InChI
InChI=1S/C27H18FNO4/c28-21-11-4-3-10-20(21)24-23-19-9-2-1-7-17(19)12-13-22(23)29(25(24)27(32)33)15-16-6-5-8-18(14-16)26(30)31/h1-14H,15H2,(H,30,31)(H,32,33)
InChIKey
XVUVBPXCHMNAII-UHFFFAOYSA-N
Compound name
3-[(3-carboxyphenyl)methyl]-1-(2-fluorophenyl)benzo[e]indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

439.12198 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.12926 205.0
[M+Na]+ 462.11120 213.9
[M-H]- 438.11470 212.5
[M+NH4]+ 457.15580 214.7
[M+K]+ 478.08514 206.4
[M+H-H2O]+ 422.11924 194.3
[M+HCOO]- 484.12018 220.8
[M+CH3COO]- 498.13583 213.6
[M+Na-2H]- 460.09665 204.5
[M]+ 439.12143 206.6
[M]- 439.12253 206.6
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

patents stripe