PubChemLite - 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde (C29H48O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C=O)O)C)C

InChI

InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1

InChIKey

HCOOTBJPHHNRCV-AQTSNUJDSA-N

Compound name

(3S,4S,5R,9R,10R,13R,14R,17R)-3-hydroxy-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carbaldehyde

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	213.0
[M+Na]+	451.35464	215.4
[M-H]-	427.35814	214.5
[M+NH4]+	446.39924	232.8
[M+K]+	467.32858	208.8
[M+H-H2O]+	411.36268	206.7
[M+HCOO]-	473.36362	216.8
[M+CH3COO]-	487.37927	233.4
[M+Na-2H]-	449.34009	207.1
[M]+	428.36487	208.2
[M]-	428.36597	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.37270

213.0

[M+Na]+

451.35464

215.4

[M-H]-

427.35814

214.5

[M+NH4]+

446.39924

232.8

[M+K]+

467.32858

208.8

[M+H-H2O]+

411.36268

206.7

[M+HCOO]-

473.36362

216.8

[M+CH3COO]-

487.37927

233.4

[M+Na-2H]-

449.34009

207.1

[M]+

428.36487

208.2

[M]-

428.36597

208.2

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

3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carbaldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe