PubChemLite - 24-methylenedammarenol (C31H52O)

Structural Information

Molecular Formula

SMILES

CC(C)C(=C)CCC(=C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C

InChI

InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-30(8)24(23)12-13-26-29(7)17-16-27(32)28(5,6)25(29)15-19-31(26,30)9/h20,23-27,32H,3-4,10-19H2,1-2,5-9H3/t23-,24-,25+,26-,27+,29+,30-,31-/m1/s1

InChIKey

RBDGMBLJLFFILO-HVCSHQRCSA-N

Compound name

(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-(6-methyl-5-methylidenehept-1-en-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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	214.2
[M+Na]+	463.39104	216.2
[M-H]-	439.39454	215.2
[M+NH4]+	458.43564	235.3
[M+K]+	479.36498	208.9
[M+H-H2O]+	423.39908	208.8
[M+HCOO]-	485.40002	214.9
[M+CH3COO]-	499.41567	237.4
[M+Na-2H]-	461.37649	206.6
[M]+	440.40127	206.4
[M]-	440.40237	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.40910

214.2

[M+Na]+

463.39104

216.2

[M-H]-

439.39454

215.2

[M+NH4]+

458.43564

235.3

[M+K]+

479.36498

208.9

[M+H-H2O]+

423.39908

208.8

[M+HCOO]-

485.40002

214.9

[M+CH3COO]-

499.41567

237.4

[M+Na-2H]-

461.37649

206.6

[M]+

440.40127

206.4

[M]-

440.40237

206.4

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

24-methylenedammarenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe