PubChemLite - G4ak6b5bv6 (C20H25FO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@]3([C@H]([C@@H]1C[C@H]([C@@H]2F)O)CCC4=C3C=CC(=C4)O)C=C

InChI

InChI=1S/C20H25FO2/c1-3-20-9-8-19(2)16(11-17(23)18(19)21)15(20)6-4-12-10-13(22)5-7-14(12)20/h3,5,7,10,15-18,22-23H,1,4,6,8-9,11H2,2H3/t15-,16-,17+,18-,19-,20+/m0/s1

InChIKey

LXLNOGZWGYFWQV-CFSBILQPSA-N

Compound name

(8S,9R,13S,14S,16R,17R)-9-ethenyl-17-fluoro-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,16-diol

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]+	317.19115	176.7
[M+Na]+	339.17309	184.6
[M-H]-	315.17659	178.3
[M+NH4]+	334.21769	199.1
[M+K]+	355.14703	176.9
[M+H-H2O]+	299.18113	170.2
[M+HCOO]-	361.18207	186.5
[M+CH3COO]-	375.19772	186.0
[M+Na-2H]-	337.15854	177.5
[M]+	316.18332	170.2
[M]-	316.18442	170.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.19115

176.7

[M+Na]+

339.17309

184.6

[M-H]-

315.17659

178.3

[M+NH4]+

334.21769

199.1

[M+K]+

355.14703

176.9

[M+H-H2O]+

299.18113

170.2

[M+HCOO]-

361.18207

186.5

[M+CH3COO]-

375.19772

186.0

[M+Na-2H]-

337.15854

177.5

[M]+

316.18332

170.2

[M]-

316.18442

170.2

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

G4ak6b5bv6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe