Oleanolic aldehyde (C30H48O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C=O)C)C)(C)C)O

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/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1

InChIKey

STHRNDDZYFUIDO-OSQDELBUSA-N

Compound name

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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]+	441.372696	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.

Oleanolic aldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe