PubChemLite - 24-methylenecycloartanol (C31H52O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C

InChI

InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1

InChIKey

BDHQMRXFDYJGII-UEBIAWITSA-N

Compound name

(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-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]+	441.40910	209.0
[M+Na]+	463.39104	212.3
[M-H]-	439.39454	212.6
[M+NH4]+	458.43564	226.8
[M+K]+	479.36498	208.4
[M+H-H2O]+	423.39908	204.4
[M+HCOO]-	485.40002	208.4
[M+CH3COO]-	499.41567	237.2
[M+Na-2H]-	461.37649	203.9
[M]+	440.40127	206.6
[M]-	440.40237	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.40910

209.0

[M+Na]+

463.39104

212.3

[M-H]-

439.39454

212.6

[M+NH4]+

458.43564

226.8

[M+K]+

479.36498

208.4

[M+H-H2O]+

423.39908

204.4

[M+HCOO]-

485.40002

208.4

[M+CH3COO]-

499.41567

237.2

[M+Na-2H]-

461.37649

203.9

[M]+

440.40127

206.6

[M]-

440.40237

206.6

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

24-methylenecycloartanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe