PubChemLite - 55542-27-3 (C22H34O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(CCCO)O)C

InChI

InChI=1S/C22H34O3/c1-20-10-6-16(24)14-15(20)4-5-17-18(20)7-11-21(2)19(17)8-12-22(21,25)9-3-13-23/h14,17-19,23,25H,3-13H2,1-2H3/t17-,18+,19+,20+,21+,22+/m1/s1

InChIKey

BBQBWWOTUMFPIE-GUCLMQHLSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-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]+	347.25808	188.1
[M+Na]+	369.24002	193.0
[M-H]-	345.24352	189.6
[M+NH4]+	364.28462	210.6
[M+K]+	385.21396	186.4
[M+H-H2O]+	329.24806	182.1
[M+HCOO]-	391.24900	195.3
[M+CH3COO]-	405.26465	195.8
[M+Na-2H]-	367.22547	188.5
[M]+	346.25025	181.9
[M]-	346.25135	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.25808

188.1

[M+Na]+

369.24002

193.0

[M-H]-

345.24352

189.6

[M+NH4]+

364.28462

210.6

[M+K]+

385.21396

186.4

[M+H-H2O]+

329.24806

182.1

[M+HCOO]-

391.24900

195.3

[M+CH3COO]-

405.26465

195.8

[M+Na-2H]-

367.22547

188.5

[M]+

346.25025

181.9

[M]-

346.25135

181.9

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

55542-27-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe