PubChemLite - Sasanquol (C30H52O)

Structural Information

Molecular Formula

SMILES

CC(=CCCC1(CCC2(C3CCC(=C(C)C)C(C3(CCC2(C1)C)C)CCCO)C)C)C

InChI

InChI=1S/C30H52O/c1-22(2)11-9-15-27(5)16-19-30(8)26-14-13-24(23(3)4)25(12-10-20-31)29(26,7)18-17-28(30,6)21-27/h11,25-26,31H,9-10,12-21H2,1-8H3

InChIKey

GEDCRNDZBLEQJG-UHFFFAOYSA-N

Compound name

3-[4b,7,8a,10a-tetramethyl-7-(4-methylpent-3-enyl)-2-propan-2-ylidene-3,4,4a,5,6,8,9,10-octahydro-1H-phenanthren-1-yl]propan-1-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	209.8
[M+Na]+	451.39104	211.5
[M-H]-	427.39454	210.3
[M+NH4]+	446.43564	229.1
[M+K]+	467.36498	205.3
[M+H-H2O]+	411.39908	203.9
[M+HCOO]-	473.40002	213.3
[M+CH3COO]-	487.41567	233.2
[M+Na-2H]-	449.37649	205.5
[M]+	428.40127	204.1
[M]-	428.40237	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.40910

209.8

[M+Na]+

451.39104

211.5

[M-H]-

427.39454

210.3

[M+NH4]+

446.43564

229.1

[M+K]+

467.36498

205.3

[M+H-H2O]+

411.39908

203.9

[M+HCOO]-

473.40002

213.3

[M+CH3COO]-

487.41567

233.2

[M+Na-2H]-

449.37649

205.5

[M]+

428.40127

204.1

[M]-

428.40237

204.1

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

Sasanquol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe