1808-63-5 (C22H32O2)

Structural Information

Molecular Formula

SMILES

CC1=C([C@]2(CC[C@H]3[C@H]([C@@H]2C1)CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=O)C

InChI

InChI=1S/C22H32O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h5,16-19,24H,6-12H2,1-4H3/t16-,17+,18-,19-,21-,22-/m0/s1

InChIKey

WYOKDIKHIXWWOC-LXIBVNSESA-N

Compound name

1-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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]+	329.247506	182.9
[M+Na]+	351.229448	188.6
[M-H]-	327.232954	186.3
[M+NH4]+	346.274053	205.2
[M+K]+	367.203388	182.6
[M+H-H2O]+	311.237490	177.0
[M+HCOO]-	373.238431	191.9
[M+CH3COO]-	387.254081	191.8
[M+Na-2H]-	349.214896	181.5
[M]+	328.23968142	177.6
[M]-	328.24077858	177.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.247506

182.9

[M+Na]+

351.229448

188.6

[M-H]-

327.232954

186.3

[M+NH4]+

346.274053

205.2

[M+K]+

367.203388

182.6

[M+H-H2O]+

311.237490

177.0

[M+HCOO]-

373.238431

191.9

[M+CH3COO]-

387.254081

191.8

[M+Na-2H]-

349.214896

181.5

[M]+

328.23968142

177.6

[M]-

328.24077858

177.6

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

1808-63-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe