PubChemLite - 10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde (C30H48O2)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C=O)C

InChI

InChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-24,32H,9-18H2,1-7H3

InChIKey

STHRNDDZYFUIDO-UHFFFAOYSA-N

Compound name

10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde

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]+	441.37270	211.6
[M+Na]+	463.35464	219.9
[M+NH4]+	458.39924	228.6
[M+K]+	479.32858	201.1
[M-H]-	439.35814	215.0
[M+Na-2H]-	461.34009	217.0
[M]+	440.36487	214.8
[M]-	440.36597	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.37270

211.6

[M+Na]+

463.35464

219.9

[M+NH4]+

458.39924

228.6

[M+K]+

479.32858

201.1

[M-H]-

439.35814

215.0

[M+Na-2H]-

461.34009

217.0

[M]+

440.36487

214.8

[M]-

440.36597

214.8

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

10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe