PubChemLite - 3beta-3-hydroxy-11-oxolanosta-8,24-dien-26-al (C30H46O3)

Structural Information

Molecular Formula

SMILES

CC(CC/C=C(/C)\C=O)C1CCC2(C1(CC(=O)C3=C2CCC4C3(CCC(C4(C)C)O)C)C)C

InChI

InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-13-16-29(6)22-11-12-24-27(3,4)25(33)14-15-28(24,5)26(22)23(32)17-30(21,29)7/h9,18,20-21,24-25,33H,8,10-17H2,1-7H3/b19-9-

InChIKey

CFBBUWFXWSYJHB-OCKHKDLRSA-N

Compound name

(Z)-6-(3-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enal

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	214.3
[M+Na]+	477.33392	220.7
[M+NH4]+	472.37852	226.5
[M+K]+	493.30786	208.3
[M-H]-	453.33742	214.9
[M+Na-2H]-	475.31937	215.9
[M]+	454.34415	215.8
[M]-	454.34525	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.35198

214.3

[M+Na]+

477.33392

220.7

[M+NH4]+

472.37852

226.5

[M+K]+

493.30786

208.3

[M-H]-

453.33742

214.9

[M+Na-2H]-

475.31937

215.9

[M]+

454.34415

215.8

[M]-

454.34525

215.8

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

3beta-3-hydroxy-11-oxolanosta-8,24-dien-26-al

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe