PubChemLite - 3beta-hydroxycholest-5-en-26-al (C27H44O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,17-19,21-25,29H,5-7,9-16H2,1-4H3/t18?,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

JUGXQEJPWDYOJV-CCDZVGGQSA-N

Compound name

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

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]+	401.34142	206.1
[M+Na]+	423.32336	212.9
[M+NH4]+	418.36796	217.3
[M+K]+	439.29730	203.1
[M-H]-	399.32686	207.9
[M+Na-2H]-	421.30881	205.9
[M]+	400.33359	207.6
[M]-	400.33469	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.34142

206.1

[M+Na]+

423.32336

212.9

[M+NH4]+

418.36796

217.3

[M+K]+

439.29730

203.1

[M-H]-

399.32686

207.9

[M+Na-2H]-

421.30881

205.9

[M]+

400.33359

207.6

[M]-

400.33469

207.6

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

3beta-hydroxycholest-5-en-26-al

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe