PubChemLite - (3beta,5alpha,6alpha,9alpha,22e,24r)-ergosta-7,22-diene-3,5,6,9-tetrol (C28H46O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3(C2=CC(C4(C3(CCC(C4)O)C)O)O)O)C

InChI

InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,24,29-32H,9-14,16H2,1-6H3/b8-7+

InChIKey

NYMHFYDQBMRBMB-BQYQJAHWSA-N

Compound name

17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol

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]+	447.34688	214.5
[M+Na]+	469.32882	217.1
[M-H]-	445.33232	212.5
[M+NH4]+	464.37342	233.5
[M+K]+	485.30276	211.1
[M+H-H2O]+	429.33686	211.0
[M+HCOO]-	491.33780	213.4
[M+CH3COO]-	505.35345	228.6
[M+Na-2H]-	467.31427	209.5
[M]+	446.33905	207.7
[M]-	446.34015	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.34688

214.5

[M+Na]+

469.32882

217.1

[M-H]-

445.33232

212.5

[M+NH4]+

464.37342

233.5

[M+K]+

485.30276

211.1

[M+H-H2O]+

429.33686

211.0

[M+HCOO]-

491.33780

213.4

[M+CH3COO]-

505.35345

228.6

[M+Na-2H]-

467.31427

209.5

[M]+

446.33905

207.7

[M]-

446.34015

207.7

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

(3beta,5alpha,6alpha,9alpha,22e,24r)-ergosta-7,22-diene-3,5,6,9-tetrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe