PubChemLite - Halosterol a (C29H48O2)

Structural Information

Molecular Formula

SMILES

CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)C(C)C

InChI

InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h17-20,23-27,31H,7-16H2,1-6H3/t19-,20+,23-,24+,25-,26-,27+,28-,29+/m0/s1

InChIKey

LXRLKMAYPPIRJM-GACZPLPESA-N

Compound name

(8S,9S,10R,13S,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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	214.8
[M+Na]+	451.35464	214.4
[M-H]-	427.35814	215.7
[M+NH4]+	446.39924	232.2
[M+K]+	467.32858	208.9
[M+H-H2O]+	411.36268	208.7
[M+HCOO]-	473.36362	216.6
[M+CH3COO]-	487.37927	234.3
[M+Na-2H]-	449.34009	206.0
[M]+	428.36487	207.9
[M]-	428.36597	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.37270

214.8

[M+Na]+

451.35464

214.4

[M-H]-

427.35814

215.7

[M+NH4]+

446.39924

232.2

[M+K]+

467.32858

208.9

[M+H-H2O]+

411.36268

208.7

[M+HCOO]-

473.36362

216.6

[M+CH3COO]-

487.37927

234.3

[M+Na-2H]-

449.34009

206.0

[M]+

428.36487

207.9

[M]-

428.36597

207.9

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

Halosterol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe