PubChemLite - (3beta,5alpha,6beta,7alpha,22e,24r)-ergosta-8,22-diene-3,5,6,7-tetrol (C28H46O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3=C2C(C(C4(C3(CCC(C4)O)C)O)O)O)C

InChI

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

InChIKey

JYZONTNDJOOGSM-BQYQJAHWSA-N

Compound name

17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6,7-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	211.4
[M+Na]+	469.32882	215.7
[M+NH4]+	464.37342	221.4
[M+K]+	485.30276	207.6
[M-H]-	445.33232	210.4
[M+Na-2H]-	467.31427	209.8
[M]+	446.33905	211.7
[M]-	446.34015	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.34688

211.4

[M+Na]+

469.32882

215.7

[M+NH4]+

464.37342

221.4

[M+K]+

485.30276

207.6

[M-H]-

445.33232

210.4

[M+Na-2H]-

467.31427

209.8

[M]+

446.33905

211.7

[M]-

446.34015

211.7

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

(3beta,5alpha,6beta,7alpha,22e,24r)-ergosta-8,22-diene-3,5,6,7-tetrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe