PubChemLite - Dinosterol (C30H52O)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC[C@@H]1O)C)C)[C@H](C)/C=C(\C)/[C@H](C)C(C)C

InChI

InChI=1S/C30H52O/c1-18(2)21(5)19(3)17-20(4)24-11-12-26-23-9-10-25-22(6)28(31)14-16-30(25,8)27(23)13-15-29(24,26)7/h17-18,20-28,31H,9-16H2,1-8H3/b19-17+/t20-,21-,22+,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1

InChIKey

LPFIPZJIWTZLEY-DAABMGJCSA-N

Compound name

(3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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]+	429.40910	216.0
[M+Na]+	451.39104	215.4
[M-H]-	427.39454	216.6
[M+NH4]+	446.43564	233.7
[M+K]+	467.36498	209.1
[M+H-H2O]+	411.39908	210.4
[M+HCOO]-	473.40002	215.7
[M+CH3COO]-	487.41567	236.2
[M+Na-2H]-	449.37649	205.0
[M]+	428.40127	206.7
[M]-	428.40237	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.40910

216.0

[M+Na]+

451.39104

215.4

[M-H]-

427.39454

216.6

[M+NH4]+

446.43564

233.7

[M+K]+

467.36498

209.1

[M+H-H2O]+

411.39908

210.4

[M+HCOO]-

473.40002

215.7

[M+CH3COO]-

487.41567

236.2

[M+Na-2H]-

449.37649

205.0

[M]+

428.40127

206.7

[M]-

428.40237

206.7

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

Dinosterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe