PubChemLite - Ursolic aldehyde (C30H48O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C=O

InChI

InChI=1S/C30H48O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,18-20,22-25,32H,9-17H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1

InChIKey

VLFUANNVMXKBPF-ZAPOICBTSA-N

Compound name

(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-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	213.5
[M+Na]+	463.35464	222.4
[M+NH4]+	458.39924	229.5
[M+K]+	479.32858	204.7
[M-H]-	439.35814	217.1
[M+Na-2H]-	461.34009	217.4
[M]+	440.36487	216.7
[M]-	440.36597	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.37270

213.5

[M+Na]+

463.35464

222.4

[M+NH4]+

458.39924

229.5

[M+K]+

479.32858

204.7

[M-H]-

439.35814

217.1

[M+Na-2H]-

461.34009

217.4

[M]+

440.36487

216.7

[M]-

440.36597

216.7

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

Ursolic aldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe