PubChemLite - (4r,4as,6as,6br,8as,14as)-8a-hydroperoxy-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 (C29H48O3)

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)OO)C)C)C)C

InChI

InChI=1S/C29H48O3/c1-19-20(30)8-9-21-25(19,4)11-10-22-26(21,5)13-14-28(7)23-18-24(2,3)12-16-29(23,32-31)17-15-27(22,28)6/h19,21-23,31H,8-18H2,1-7H3/t19-,21?,22?,23?,25+,26-,27+,28-,29-/m0/s1

InChIKey

WSVAJLWNDHCMEJ-KKVFLOCBSA-N

Compound name

(4R,4aS,6aS,6bR,8aS,14aS)-8a-hydroperoxy-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]+	445.36763	209.2
[M+Na]+	467.34957	214.3
[M-H]-	443.35307	211.2
[M+NH4]+	462.39417	232.5
[M+K]+	483.32351	208.5
[M+H-H2O]+	427.35761	198.5
[M+HCOO]-	489.35855	208.0
[M+CH3COO]-	503.37420	214.4
[M+Na-2H]-	465.33502	209.6
[M]+	444.35980	201.8
[M]-	444.36090	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.36763

209.2

[M+Na]+

467.34957

214.3

[M-H]-

443.35307

211.2

[M+NH4]+

462.39417

232.5

[M+K]+

483.32351

208.5

[M+H-H2O]+

427.35761

198.5

[M+HCOO]-

489.35855

208.0

[M+CH3COO]-

503.37420

214.4

[M+Na-2H]-

465.33502

209.6

[M]+

444.35980

201.8

[M]-

444.36090

201.8

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-hydroperoxy-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