PubChemLite - Betulone (C30H48O2)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)CO

InChI

InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-23,25,31H,1,8-18H2,2-7H3/t20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1

InChIKey

JYDNKGUBLIKNAM-CNRMHUMKSA-N

Compound name

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one

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	211.7
[M+Na]+	463.35464	216.1
[M-H]-	439.35814	213.7
[M+NH4]+	458.39924	235.3
[M+K]+	479.32858	207.9
[M+H-H2O]+	423.36268	203.6
[M+HCOO]-	485.36362	211.3
[M+CH3COO]-	499.37927	216.8
[M+Na-2H]-	461.34009	207.5
[M]+	440.36487	203.0
[M]-	440.36597	203.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.37270

211.7

[M+Na]+

463.35464

216.1

[M-H]-

439.35814

213.7

[M+NH4]+

458.39924

235.3

[M+K]+

479.32858

207.9

[M+H-H2O]+

423.36268

203.6

[M+HCOO]-

485.36362

211.3

[M+CH3COO]-

499.37927

216.8

[M+Na-2H]-

461.34009

207.5

[M]+

440.36487

203.0

[M]-

440.36597

203.0

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

Betulone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe