7801-18-5 (C19H24O3)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@H]([C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C)O

InChI

InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3/t13-,14-,15+,17+,18-,19-/m0/s1

InChIKey

ZHOLUHXKCIXGSR-GBHAUCNQSA-N

Compound name

(8S,9S,10R,11R,13S,14S)-11-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

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]+	301.179826	171.2
[M+Na]+	323.161768	178.9
[M-H]-	299.165274	175.3
[M+NH4]+	318.206373	194.7
[M+K]+	339.135708	173.0
[M+H-H2O]+	283.169810	165.5
[M+HCOO]-	345.170751	182.8
[M+CH3COO]-	359.186401	181.5
[M+Na-2H]-	321.147216	172.9
[M]+	300.17200142	166.5
[M]-	300.17309858	166.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

301.179826

171.2

[M+Na]+

323.161768

178.9

[M-H]-

299.165274

175.3

[M+NH4]+

318.206373

194.7

[M+K]+

339.135708

173.0

[M+H-H2O]+

283.169810

165.5

[M+HCOO]-

345.170751

182.8

[M+CH3COO]-

359.186401

181.5

[M+Na-2H]-

321.147216

172.9

[M]+

300.17200142

166.5

[M]-

300.17309858

166.5

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

7801-18-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe