PubChemLite - Ent-cassa-12,15-dien-2beta,3beta-diol (C20H32O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2CC=C1C=C)(C[C@H]([C@H](C3(C)C)O)O)C

InChI

InChI=1S/C20H32O2/c1-6-13-7-9-15-14(12(13)2)8-10-17-19(3,4)18(22)16(21)11-20(15,17)5/h6-7,12,14-18,21-22H,1,8-11H2,2-5H3/t12-,14-,15-,16-,17-,18-,20+/m1/s1

InChIKey

FMPZXFBEGPUMKF-HUIUSYGUSA-N

Compound name

(2S,3R,4aS,4bR,8S,8aR,10aS)-7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthrene-2,3-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]+	305.24751	174.8
[M+Na]+	327.22945	181.1
[M-H]-	303.23295	176.5
[M+NH4]+	322.27405	195.4
[M+K]+	343.20339	175.6
[M+H-H2O]+	287.23749	169.7
[M+HCOO]-	349.23843	183.7
[M+CH3COO]-	363.25408	206.6
[M+Na-2H]-	325.21490	174.9
[M]+	304.23968	168.9
[M]-	304.24078	168.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.24751

174.8

[M+Na]+

327.22945

181.1

[M-H]-

303.23295

176.5

[M+NH4]+

322.27405

195.4

[M+K]+

343.20339

175.6

[M+H-H2O]+

287.23749

169.7

[M+HCOO]-

349.23843

183.7

[M+CH3COO]-

363.25408

206.6

[M+Na-2H]-

325.21490

174.9

[M]+

304.23968

168.9

[M]-

304.24078

168.9

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

Ent-cassa-12,15-dien-2beta,3beta-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe