PubChemLite - Giredestrant (C27H31F5N4O)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=C([C@H](N1CC(CO)(F)F)C3=C(C=C(C=C3F)NC4CN(C4)CCCF)F)NC5=CC=CC=C25

InChI

InChI=1S/C27H31F5N4O/c1-16-9-20-19-5-2-3-6-23(19)34-25(20)26(36(16)14-27(31,32)15-37)24-21(29)10-17(11-22(24)30)33-18-12-35(13-18)8-4-7-28/h2-3,5-6,10-11,16,18,26,33-34,37H,4,7-9,12-15H2,1H3/t16-,26-/m1/s1

InChIKey

GQCXHIKRWBIQMD-AKJBCIBTSA-N

Compound name

3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	523.24908	223.4
[M+Na]+	545.23102	226.3
[M+NH4]+	540.27562	222.1
[M+K]+	561.20496	222.6
[M-H]-	521.23452	218.0
[M+Na-2H]-	543.21647	220.4
[M]+	522.24125	221.0
[M]-	522.24235	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.24908

223.4

[M+Na]+

545.23102

226.3

[M+NH4]+

540.27562

222.1

[M+K]+

561.20496

222.6

[M-H]-

521.23452

218.0

[M+Na-2H]-

543.21647

220.4

[M]+

522.24125

221.0

[M]-

522.24235

221.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Giredestrant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe