PubChemLite - 17-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one (C30H46O3)

Structural Information

Molecular Formula

SMILES

CC(CCC=C(CO)CO)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C

InChI

InChI=1S/C30H46O3/c1-20(8-7-9-21(18-31)19-32)22-12-16-30(6)24-10-11-25-27(2,3)26(33)14-15-28(25,4)23(24)13-17-29(22,30)5/h9-10,13,20,22,25,31-32H,7-8,11-12,14-19H2,1-6H3

InChIKey

JVGJXXNUVVQEIG-UHFFFAOYSA-N

Compound name

17-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

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]+	455.35198	214.9
[M+Na]+	477.33392	221.3
[M+NH4]+	472.37852	227.1
[M+K]+	493.30786	208.8
[M-H]-	453.33742	215.4
[M+Na-2H]-	475.31937	217.0
[M]+	454.34415	216.3
[M]-	454.34525	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.35198

214.9

[M+Na]+

477.33392

221.3

[M+NH4]+

472.37852

227.1

[M+K]+

493.30786

208.8

[M-H]-

453.33742

215.4

[M+Na-2H]-

475.31937

217.0

[M]+

454.34415

216.3

[M]-

454.34525

216.3

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

17-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe