CID 44515973

Asp7657

Structural Information

Molecular Formula
C28H26F3N3O3
SMILES
C1CC(CCC1CNC(=O)C2=C3C(=CC(=C2)C(F)(F)F)C=CN3CC4=NC5=CC=CC=C5C=C4)C(=O)O
InChI
InChI=1S/C28H26F3N3O3/c29-28(30,31)21-13-20-11-12-34(16-22-10-9-18-3-1-2-4-24(18)33-22)25(20)23(14-21)26(35)32-15-17-5-7-19(8-6-17)27(36)37/h1-4,9-14,17,19H,5-8,15-16H2,(H,32,35)(H,36,37)
InChIKey
HBDTYYZZYCVTIJ-UHFFFAOYSA-N
Compound name
4-[[[1-(quinolin-2-ylmethyl)-5-(trifluoromethyl)indole-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

25
Patents

509.19263 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.19991 221.2
[M+Na]+ 532.18185 226.2
[M-H]- 508.18535 224.3
[M+NH4]+ 527.22645 226.7
[M+K]+ 548.15579 218.3
[M+H-H2O]+ 492.18989 207.8
[M+HCOO]- 554.19083 229.8
[M+CH3COO]- 568.20648 226.0
[M+Na-2H]- 530.16730 219.4
[M]+ 509.19208 216.2
[M]- 509.19318 216.2
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.