3beta-cycloart-5-ene-3,25-diol (C30H50O2)

Structural Information

Molecular Formula

SMILES

CC(CCCC(C)(C)O)C1CCC2(C1(CCC34C2CC=C5C3(C4)CCC(C5(C)C)O)C)C

InChI

InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3

InChIKey

RLKGJYSFFCRCGQ-UHFFFAOYSA-N

Compound name

15-(6-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-8-en-6-ol

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]+	443.388346	210.0
[M+Na]+	465.370288	214.8
[M-H]-	441.373794	213.2
[M+NH4]+	460.414893	227.6
[M+K]+	481.344228	211.2
[M+H-H2O]+	425.378330	206.2
[M+HCOO]-	487.379271	210.1
[M+CH3COO]-	501.394921	233.4
[M+Na-2H]-	463.355736	209.8
[M]+	442.38052142	210.3
[M]-	442.38161858	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.388346

210.0

[M+Na]+

465.370288

214.8

[M-H]-

441.373794

213.2

[M+NH4]+

460.414893

227.6

[M+K]+

481.344228

211.2

[M+H-H2O]+

425.378330

206.2

[M+HCOO]-

487.379271

210.1

[M+CH3COO]-

501.394921

233.4

[M+Na-2H]-

463.355736

209.8

[M]+

442.38052142

210.3

[M]-

442.38161858

210.3

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

3beta-cycloart-5-ene-3,25-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe