Myricolal (C30H48O2)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CCC3(C2C1)C)C)O)(C)C)C)C=O)C

InChI

InChI=1S/C30H48O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,19-21,23-24,32H,8-9,11-18H2,1-7H3

InChIKey

IFVLEXPVJXHCAY-UHFFFAOYSA-N

Compound name

10-hydroxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-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]+	441.372696	208.4
[M+Na]+	463.354638	214.2
[M-H]-	439.358144	210.9
[M+NH4]+	458.399243	232.1
[M+K]+	479.328578	207.4
[M+H-H2O]+	423.362680	197.2
[M+HCOO]-	485.363621	208.3
[M+CH3COO]-	499.379271	213.9
[M+Na-2H]-	461.340086	208.8
[M]+	440.36487142	201.1
[M]-	440.36596858	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.372696

208.4

[M+Na]+

463.354638

214.2

[M-H]-

439.358144

210.9

[M+NH4]+

458.399243

232.1

[M+K]+

479.328578

207.4

[M+H-H2O]+

423.362680

197.2

[M+HCOO]-

485.363621

208.3

[M+CH3COO]-

499.379271

213.9

[M+Na-2H]-

461.340086

208.8

[M]+

440.36487142

201.1

[M]-

440.36596858

201.1

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

Myricolal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe