CID 71739305

1253799-29-9

Structural Information

Molecular Formula
C35H30FNO3
SMILES
CC1=C(C=C(C(=C1C(=O)OC2=CC=CC=C2)OCC3=CC=CC=C3)N(CC4=CC=CC=C4)CC5=CC=CC=C5)F
InChI
InChI=1S/C35H30FNO3/c1-26-31(36)22-32(37(23-27-14-6-2-7-15-27)24-28-16-8-3-9-17-28)34(39-25-29-18-10-4-11-19-29)33(26)35(38)40-30-20-12-5-13-21-30/h2-22H,23-25H2,1H3
InChIKey
VRXGVVAMXZXKNA-UHFFFAOYSA-N
Compound name
phenyl 5-(dibenzylamino)-3-fluoro-2-methyl-6-phenylmethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

531.22095 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.22823 238.2
[M+Na]+ 554.21017 255.5
[M+NH4]+ 549.25477 245.2
[M+K]+ 570.18411 243.3
[M-H]- 530.21367 249.0
[M+Na-2H]- 552.19562 251.8
[M]+ 531.22040 244.1
[M]- 531.22150 244.1
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