Schleicheol 2 (C30H52O2)

Structural Information

Molecular Formula

SMILES

CCC(CCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)OC)C)C(C)C

InChI

InChI=1S/C30H52O2/c1-8-21(19(2)3)10-9-20(4)24-11-12-25-28-26(14-16-30(24,25)6)29(5)15-13-23(31)17-22(29)18-27(28)32-7/h18-21,23-28,31H,8-17H2,1-7H3

InChIKey

LJJLFLNKMQSUFO-UHFFFAOYSA-N

Compound name

17-(5-ethyl-6-methylheptan-2-yl)-7-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-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]+	445.404006	220.2
[M+Na]+	467.385948	220.2
[M-H]-	443.389454	221.1
[M+NH4]+	462.430553	237.3
[M+K]+	483.359888	214.5
[M+H-H2O]+	427.393990	213.7
[M+HCOO]-	489.394931	222.3
[M+CH3COO]-	503.410581	238.2
[M+Na-2H]-	465.371396	211.3
[M]+	444.39618142	215.2
[M]-	444.39727858	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.404006

220.2

[M+Na]+

467.385948

220.2

[M-H]-

443.389454

221.1

[M+NH4]+

462.430553

237.3

[M+K]+

483.359888

214.5

[M+H-H2O]+

427.393990

213.7

[M+HCOO]-

489.394931

222.3

[M+CH3COO]-

503.410581

238.2

[M+Na-2H]-

465.371396

211.3

[M]+

444.39618142

215.2

[M]-

444.39727858

215.2

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

Schleicheol 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe