PubChemLite - 56217-35-7 (C32H52O3)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OCC(=C)C)C)C

InChI

InChI=1S/C32H52O3/c1-21(2)9-8-10-23(5)27-13-14-28-26-12-11-24-19-25(35-30(33)34-20-22(3)4)15-17-31(24,6)29(26)16-18-32(27,28)7/h11,21,23,25-29H,3,8-10,12-20H2,1-2,4-7H3

InChIKey

OFSXYUVKBZCXLL-UHFFFAOYSA-N

Compound name

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylprop-2-enyl carbonate

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]+	485.39891	229.5
[M+Na]+	507.38085	228.4
[M-H]-	483.38435	231.0
[M+NH4]+	502.42545	245.1
[M+K]+	523.35479	223.2
[M+H-H2O]+	467.38889	222.6
[M+HCOO]-	529.38983	232.0
[M+CH3COO]-	543.40548	245.2
[M+Na-2H]-	505.36630	219.9
[M]+	484.39108	225.9
[M]-	484.39218	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.39891

229.5

[M+Na]+

507.38085

228.4

[M-H]-

483.38435

231.0

[M+NH4]+

502.42545

245.1

[M+K]+

523.35479

223.2

[M+H-H2O]+

467.38889

222.6

[M+HCOO]-

529.38983

232.0

[M+CH3COO]-

543.40548

245.2

[M+Na-2H]-

505.36630

219.9

[M]+

484.39108

225.9

[M]-

484.39218

225.9

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

56217-35-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe