14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol (C29H50O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3

InChIKey

SXJVFYZNUGGHRG-UHFFFAOYSA-N

Compound name

17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

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]+	431.388346	216.0
[M+Na]+	453.370288	216.2
[M-H]-	429.373794	215.8
[M+NH4]+	448.414893	233.1
[M+K]+	469.344228	210.0
[M+H-H2O]+	413.378330	210.3
[M+HCOO]-	475.379271	217.1
[M+CH3COO]-	489.394921	233.1
[M+Na-2H]-	451.355736	207.4
[M]+	430.38052142	209.1
[M]-	430.38161858	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.388346

216.0

[M+Na]+

453.370288

216.2

[M-H]-

429.373794

215.8

[M+NH4]+

448.414893

233.1

[M+K]+

469.344228

210.0

[M+H-H2O]+

413.378330

210.3

[M+HCOO]-

475.379271

217.1

[M+CH3COO]-

489.394921

233.1

[M+Na-2H]-

451.355736

207.4

[M]+

430.38052142

209.1

[M]-

430.38161858

209.1

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

14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe