PubChemLite - 3alpha,7alpha-dihydroxy-5beta-cholestan-27-al (C27H46O3)

Structural Information

Molecular Formula

SMILES

CC(CCCC(C)C1CCC2[C@@]1(CCC3C2[C@@H](CC4[C@@]3(CC[C@H](C4)O)C)O)C)C=O

InChI

InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h16-25,29-30H,5-15H2,1-4H3/t17?,18?,19?,20-,21?,22?,23?,24-,25?,26+,27-/m1/s1

InChIKey

YWGOKHMOJTZGBN-SBOSHUFNSA-N

Compound name

6-[(3R,7R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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]+	419.35198	210.5
[M+Na]+	441.33392	211.0
[M-H]-	417.33742	210.2
[M+NH4]+	436.37852	227.9
[M+K]+	457.30786	204.8
[M+H-H2O]+	401.34196	204.8
[M+HCOO]-	463.34290	212.1
[M+CH3COO]-	477.35855	228.3
[M+Na-2H]-	439.31937	203.4
[M]+	418.34415	202.9
[M]-	418.34525	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.35198

210.5

[M+Na]+

441.33392

211.0

[M-H]-

417.33742

210.2

[M+NH4]+

436.37852

227.9

[M+K]+

457.30786

204.8

[M+H-H2O]+

401.34196

204.8

[M+HCOO]-

463.34290

212.1

[M+CH3COO]-

477.35855

228.3

[M+Na-2H]-

439.31937

203.4

[M]+

418.34415

202.9

[M]-

418.34525

202.9

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

3alpha,7alpha-dihydroxy-5beta-cholestan-27-al

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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