PubChemLite - 4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,8-diol (C30H50O2)

Structural Information

Molecular Formula

SMILES

CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CCC1=C)C)O)C)C)(C)C)O)C

InChI

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

InChIKey

IOPDFSGGBHSXSV-UHFFFAOYSA-N

Compound name

4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,8-diol

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]+	443.38835	210.3
[M+Na]+	465.37029	215.2
[M-H]-	441.37379	211.2
[M+NH4]+	460.41489	232.0
[M+K]+	481.34423	207.7
[M+H-H2O]+	425.37833	201.1
[M+HCOO]-	487.37927	207.0
[M+CH3COO]-	501.39492	214.9
[M+Na-2H]-	463.35574	207.6
[M]+	442.38052	200.0
[M]-	442.38162	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.38835

210.3

[M+Na]+

465.37029

215.2

[M-H]-

441.37379

211.2

[M+NH4]+

460.41489

232.0

[M+K]+

481.34423

207.7

[M+H-H2O]+

425.37833

201.1

[M+HCOO]-

487.37927

207.0

[M+CH3COO]-

501.39492

214.9

[M+Na-2H]-

463.35574

207.6

[M]+

442.38052

200.0

[M]-

442.38162

200.0

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

4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene-3,8-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe