PubChemLite - (3beta,24r,24'r)-fucosterol epoxide (C29H48O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@](O1)(CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)C(C)C

InChI

InChI=1S/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1

InChIKey

XUBCLKHKJZCPFZ-UMKPQZCOSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[(2R,3R)-3-methyl-2-propan-2-yloxiran-2-yl]butan-2-yl]-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]+	429.37270	206.2
[M+Na]+	451.35464	210.0
[M-H]-	427.35814	212.0
[M+NH4]+	446.39924	219.7
[M+K]+	467.32858	206.8
[M+H-H2O]+	411.36268	200.7
[M+HCOO]-	473.36362	208.1
[M+CH3COO]-	487.37927	212.1
[M+Na-2H]-	449.34009	201.6
[M]+	428.36487	204.6
[M]-	428.36597	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.37270

206.2

[M+Na]+

451.35464

210.0

[M-H]-

427.35814

212.0

[M+NH4]+

446.39924

219.7

[M+K]+

467.32858

206.8

[M+H-H2O]+

411.36268

200.7

[M+HCOO]-

473.36362

208.1

[M+CH3COO]-

487.37927

212.1

[M+Na-2H]-

449.34009

201.6

[M]+

428.36487

204.6

[M]-

428.36597

204.6

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

(3beta,24r,24'r)-fucosterol epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe