(4r,4as,6as,6br,8r,8as,14as)-8-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-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(C[C@H]([C@@]5(C4CC(CC5)(C)C)C)O)C)C)C)C

InChI

InChI=1S/C30H50O2/c1-19-20(31)9-10-21-26(19,4)12-11-22-27(21,5)15-16-29(7)23-17-25(2,3)13-14-28(23,6)24(32)18-30(22,29)8/h19,21-24,32H,9-18H2,1-8H3/t19-,21?,22?,23?,24+,26+,27-,28-,29-,30+/m0/s1

InChIKey

GGDFIZOYFMCDQU-NZFVHMOXSA-N

Compound name

(4R,4aS,6aS,6bR,8R,8aS,14aS)-8-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-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	207.5
[M+Na]+	465.370288	213.1
[M-H]-	441.373794	209.7
[M+NH4]+	460.414893	231.3
[M+K]+	481.344228	206.6
[M+H-H2O]+	425.378330	197.0
[M+HCOO]-	487.379271	205.8
[M+CH3COO]-	501.394921	212.9
[M+Na-2H]-	463.355736	206.7
[M]+	442.38052142	199.2
[M]-	442.38161858	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.388346

207.5

[M+Na]+

465.370288

213.1

[M-H]-

441.373794

209.7

[M+NH4]+

460.414893

231.3

[M+K]+

481.344228

206.6

[M+H-H2O]+

425.378330

197.0

[M+HCOO]-

487.379271

205.8

[M+CH3COO]-

501.394921

212.9

[M+Na-2H]-

463.355736

206.7

[M]+

442.38052142

199.2

[M]-

442.38161858

199.2

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,8r,8as,14as)-8-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-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