(4r,4as,6as,6br,8as,14as)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1h-picen-3-one (C30H50O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(=O)CCC2[C@@]1(CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5(C4CC(CC5)(C)C)CO)C)C)C)C

InChI

InChI=1S/C30H50O2/c1-20-21(32)8-9-22-26(20,4)11-10-23-27(22,5)13-14-29(7)24-18-25(2,3)12-16-30(24,19-31)17-15-28(23,29)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22?,23?,24?,26+,27-,28+,29-,30+/m0/s1

InChIKey

YPWQSKQSNNTXOL-JQKPCDNZSA-N

Compound name

(4R,4aS,6aS,6bR,8aS,14aS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one

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	209.7
[M+Na]+	465.370288	214.5
[M-H]-	441.373794	211.6
[M+NH4]+	460.414893	233.1
[M+K]+	481.344228	207.7
[M+H-H2O]+	425.378330	198.7
[M+HCOO]-	487.379271	208.0
[M+CH3COO]-	501.394921	214.6
[M+Na-2H]-	463.355736	209.1
[M]+	442.38052142	200.9
[M]-	442.38161858	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.388346

209.7

[M+Na]+

465.370288

214.5

[M-H]-

441.373794

211.6

[M+NH4]+

460.414893

233.1

[M+K]+

481.344228

207.7

[M+H-H2O]+

425.378330

198.7

[M+HCOO]-

487.379271

208.0

[M+CH3COO]-

501.394921

214.6

[M+Na-2H]-

463.355736

209.1

[M]+

442.38052142

200.9

[M]-

442.38161858

200.9

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

(4r,4as,6as,6br,8as,14as)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1h-picen-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe