CID 87055263

Gdc-0927

Structural Information

Molecular Formula
C28H28FNO4
SMILES
CC1=C([C@@H](OC2=C1C=C(C=C2)O)C3=CC=C(C=C3)OCCN4CC(C4)CF)C5=CC(=CC=C5)O
InChI
InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1
InChIKey
KJAAPZIFCQQQKX-NDEPHWFRSA-N
Compound name
(2S)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

397
Patents

461.20023 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.20751 216.9
[M+Na]+ 484.18945 228.0
[M+NH4]+ 479.23405 219.3
[M+K]+ 500.16339 220.8
[M-H]- 460.19295 221.3
[M+Na-2H]- 482.17490 220.9
[M]+ 461.19968 218.7
[M]- 461.20078 218.7
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