27321-96-6 (C29H50O2)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCO)C)C

InChI

InChI=1S/C29H50O2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(31-18-17-30)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,30H,6-8,10-19H2,1-5H3

InChIKey

NPYXBHZQVNRAOF-UHFFFAOYSA-N

Compound name

2-[[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]oxy]ethanol

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	217.2
[M+Na]+	453.370288	217.1
[M-H]-	429.373794	217.9
[M+NH4]+	448.414893	234.6
[M+K]+	469.344228	210.8
[M+H-H2O]+	413.378330	210.0
[M+HCOO]-	475.379271	220.8
[M+CH3COO]-	489.394921	233.1
[M+Na-2H]-	451.355736	210.3
[M]+	430.38052142	212.0
[M]-	430.38161858	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.388346

217.2

[M+Na]+

453.370288

217.1

[M-H]-

429.373794

217.9

[M+NH4]+

448.414893

234.6

[M+K]+

469.344228

210.8

[M+H-H2O]+

413.378330

210.0

[M+HCOO]-

475.379271

220.8

[M+CH3COO]-

489.394921

233.1

[M+Na-2H]-

451.355736

210.3

[M]+

430.38052142

212.0

[M]-

430.38161858

212.0

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

27321-96-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe