PubChemLite - Ursolaldehyde (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	208.4
[M+Na]+	463.35464	214.2
[M-H]-	439.35814	210.9
[M+NH4]+	458.39924	232.1
[M+K]+	479.32858	207.4
[M+H-H2O]+	423.36268	197.2
[M+HCOO]-	485.36362	208.3
[M+CH3COO]-	499.37927	213.9
[M+Na-2H]-	461.34009	208.8
[M]+	440.36487	201.1
[M]-	440.36597	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.37270

208.4

[M+Na]+

463.35464

214.2

[M-H]-

439.35814

210.9

[M+NH4]+

458.39924

232.1

[M+K]+

479.32858

207.4

[M+H-H2O]+

423.36268

197.2

[M+HCOO]-

485.36362

208.3

[M+CH3COO]-

499.37927

213.9

[M+Na-2H]-

461.34009

208.8

[M]+

440.36487

201.1

[M]-

440.36597

201.1

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

Ursolaldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe