PubChemLite - Ent-isokaurene-2beta,3beta-diol (C20H32O2)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(C[C@H]([C@H](C4(C)C)O)O)C

InChI

InChI=1S/C20H32O2/c1-12-9-20-8-7-15-18(2,3)17(22)14(21)11-19(15,4)16(20)6-5-13(12)10-20/h9,13-17,21-22H,5-8,10-11H2,1-4H3/t13-,14-,15-,16+,17-,19-,20-/m1/s1

InChIKey

WNDMUTXXXQEUPV-VWZCVCQNSA-N

Compound name

(1S,4S,6S,7R,9S,10S,13R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-6,7-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	176.5
[M+Na]+	327.22945	183.0
[M-H]-	303.23295	178.2
[M+NH4]+	322.27405	201.6
[M+K]+	343.20339	176.8
[M+H-H2O]+	287.23749	171.3
[M+HCOO]-	349.23843	184.1
[M+CH3COO]-	363.25408	185.6
[M+Na-2H]-	325.21490	177.6
[M]+	304.23968	171.2
[M]-	304.24078	171.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.24751

176.5

[M+Na]+

327.22945

183.0

[M-H]-

303.23295

178.2

[M+NH4]+

322.27405

201.6

[M+K]+

343.20339

176.8

[M+H-H2O]+

287.23749

171.3

[M+HCOO]-

349.23843

184.1

[M+CH3COO]-

363.25408

185.6

[M+Na-2H]-

325.21490

177.6

[M]+

304.23968

171.2

[M]-

304.24078

171.2

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

Ent-isokaurene-2beta,3beta-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe