(4as,6ar,8as,9r,12bs,14as)-2,2,6a,8a,9,12b,14a-heptamethyl-10-oxoicosahydropicene-4a(2h)-carboxylic acid (C30H48O3)

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)C(=O)O)C)C)C)C

InChI

InChI=1S/C30H48O3/c1-19-20(31)8-9-21-26(19,4)11-10-22-27(21,5)13-14-29(7)23-18-25(2,3)12-16-30(23,24(32)33)17-15-28(22,29)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21?,22?,23?,26+,27-,28+,29-,30-/m0/s1

InChIKey

QZNNDFPVPLYXIF-XWAIPUFASA-N

Compound name

(4aS,6aS,6aR,8aS,9R,14aS)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid

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]+	457.367626	210.8
[M+Na]+	479.349568	215.4
[M-H]-	455.353074	212.5
[M+NH4]+	474.394173	233.4
[M+K]+	495.323508	209.6
[M+H-H2O]+	439.357610	200.7
[M+HCOO]-	501.358551	208.4
[M+CH3COO]-	515.374201	215.5
[M+Na-2H]-	477.335016	209.9
[M]+	456.35980142	202.4
[M]-	456.36089858	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.367626

210.8

[M+Na]+

479.349568

215.4

[M-H]-

455.353074

212.5

[M+NH4]+

474.394173

233.4

[M+K]+

495.323508

209.6

[M+H-H2O]+

439.357610

200.7

[M+HCOO]-

501.358551

208.4

[M+CH3COO]-

515.374201

215.5

[M+Na-2H]-

477.335016

209.9

[M]+

456.35980142

202.4

[M]-

456.36089858

202.4

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

(4as,6ar,8as,9r,12bs,14as)-2,2,6a,8a,9,12b,14a-heptamethyl-10-oxoicosahydropicene-4a(2h)-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe