PubChemLite - Lupeol (C30H50O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1

InChIKey

MQYXUWHLBZFQQO-QGTGJCAVSA-N

Compound name

(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

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]+	427.39345	209.7
[M+Na]+	449.37539	214.0
[M-H]-	425.37889	211.8
[M+NH4]+	444.41999	234.1
[M+K]+	465.34933	205.7
[M+H-H2O]+	409.38343	201.4
[M+HCOO]-	471.38437	209.1
[M+CH3COO]-	485.40002	215.0
[M+Na-2H]-	447.36084	205.0
[M]+	426.38562	200.1
[M]-	426.38672	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

209.7

[M+Na]+

449.37539

214.0

[M-H]-

425.37889

211.8

[M+NH4]+

444.41999

234.1

[M+K]+

465.34933

205.7

[M+H-H2O]+

409.38343

201.4

[M+HCOO]-

471.38437

209.1

[M+CH3COO]-

485.40002

215.0

[M+Na-2H]-

447.36084

205.0

[M]+

426.38562

200.1

[M]-

426.38672

200.1

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

Lupeol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe