PubChemLite - 3beta-ergosta-5,23-dien-3-ol (C28H46O)

Structural Information

Molecular Formula

SMILES

C[C@H](C/C=C(\C)/C(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,9,18,20,22-26,29H,8,10-17H2,1-6H3/b19-7+/t20-,22+,23?,24-,25?,26?,27+,28-/m1/s1

InChIKey

CRJHBQFJDHZHGO-QTKXVCRCSA-N

Compound name

(3S,10R,13R,17R)-17-[(E,2R)-5,6-dimethylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	399.36214	208.2
[M+Na]+	421.34408	208.8
[M-H]-	397.34758	209.4
[M+NH4]+	416.38868	227.1
[M+K]+	437.31802	202.1
[M+H-H2O]+	381.35212	201.8
[M+HCOO]-	443.35306	211.2
[M+CH3COO]-	457.36871	227.8
[M+Na-2H]-	419.32953	200.6
[M]+	398.35431	199.9
[M]-	398.35541	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.36214

208.2

[M+Na]+

421.34408

208.8

[M-H]-

397.34758

209.4

[M+NH4]+

416.38868

227.1

[M+K]+

437.31802

202.1

[M+H-H2O]+

381.35212

201.8

[M+HCOO]-

443.35306

211.2

[M+CH3COO]-

457.36871

227.8

[M+Na-2H]-

419.32953

200.6

[M]+

398.35431

199.9

[M]-

398.35541

199.9

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

3beta-ergosta-5,23-dien-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe