PubChemLite - (3beta,5alpha,6alpha,7alpha,22e,24r)-5,6-epoxyergosta-8,14,22-triene-3,7-diol (C28H42O3)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C/C(C)C1CC=C2C1(CCC3=C2C(C4C5(C3(CCC(C5)O)C)O4)O)C

InChI

InChI=1S/C28H42O3/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)25(31-28)24(23)30/h7-8,10,16-20,24-25,29-30H,9,11-15H2,1-6H3/b8-7+

InChIKey

USHMBEFGKMCIBD-BQYQJAHWSA-N

Compound name

15-[(E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-1(11),12-diene-5,10-diol

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]+	427.32068	203.4
[M+Na]+	449.30262	208.6
[M-H]-	425.30612	207.1
[M+NH4]+	444.34722	217.1
[M+K]+	465.27656	204.6
[M+H-H2O]+	409.31066	199.1
[M+HCOO]-	471.31160	204.7
[M+CH3COO]-	485.32725	209.6
[M+Na-2H]-	447.28807	200.2
[M]+	426.31285	204.1
[M]-	426.31395	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.32068

203.4

[M+Na]+

449.30262

208.6

[M-H]-

425.30612

207.1

[M+NH4]+

444.34722

217.1

[M+K]+

465.27656

204.6

[M+H-H2O]+

409.31066

199.1

[M+HCOO]-

471.31160

204.7

[M+CH3COO]-

485.32725

209.6

[M+Na-2H]-

447.28807

200.2

[M]+

426.31285

204.1

[M]-

426.31395

204.1

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

(3beta,5alpha,6alpha,7alpha,22e,24r)-5,6-epoxyergosta-8,14,22-triene-3,7-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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