PubChemLite - 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]+	329.24751	182.9
[M+Na]+	351.22945	188.6
[M-H]-	327.23295	186.3
[M+NH4]+	346.27405	205.2
[M+K]+	367.20339	182.6
[M+H-H2O]+	311.23749	177.0
[M+HCOO]-	373.23843	191.9
[M+CH3COO]-	387.25408	191.8
[M+Na-2H]-	349.21490	181.5
[M]+	328.23968	177.6
[M]-	328.24078	177.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.24751

182.9

[M+Na]+

351.22945

188.6

[M-H]-

327.23295

186.3

[M+NH4]+

346.27405

205.2

[M+K]+

367.20339

182.6

[M+H-H2O]+

311.23749

177.0

[M+HCOO]-

373.23843

191.9

[M+CH3COO]-

387.25408

191.8

[M+Na-2H]-

349.21490

181.5

[M]+

328.23968

177.6

[M]-

328.24078

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

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