PubChemLite - 56390-16-0 (C24H28FNO2)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CCCC(=O)C4=CC=C(C=C4)F)C)C=C(C=C3)O

InChI

InChI=1S/C24H28FNO2/c1-16-22-14-18-7-10-20(27)15-21(18)24(16,2)11-13-26(22)12-3-4-23(28)17-5-8-19(25)9-6-17/h5-10,15-16,22,27H,3-4,11-14H2,1-2H3/t16-,22+,24+/m0/s1

InChIKey

SMDNOEGDKSJRPV-XTZPKPCCSA-N

Compound name

1-(4-fluorophenyl)-4-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]butan-1-one

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]+	382.21770	195.6
[M+Na]+	404.19964	201.6
[M-H]-	380.20314	197.3
[M+NH4]+	399.24424	209.7
[M+K]+	420.17358	194.7
[M+H-H2O]+	364.20768	185.0
[M+HCOO]-	426.20862	205.2
[M+CH3COO]-	440.22427	202.9
[M+Na-2H]-	402.18509	196.3
[M]+	381.20987	192.8
[M]-	381.21097	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.21770

195.6

[M+Na]+

404.19964

201.6

[M-H]-

380.20314

197.3

[M+NH4]+

399.24424

209.7

[M+K]+

420.17358

194.7

[M+H-H2O]+

364.20768

185.0

[M+HCOO]-

426.20862

205.2

[M+CH3COO]-

440.22427

202.9

[M+Na-2H]-

402.18509

196.3

[M]+

381.20987

192.8

[M]-

381.21097

192.8

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

56390-16-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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