PubChemLite - 4alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol (C28H48O2)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2[C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H]([C@H]4CO)O)C)C

InChI

InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h18-19,21-24,26,29-30H,6-17H2,1-5H3/t19?,21-,22?,23?,24?,26-,27+,28-/m0/s1

InChIKey

UPEGTKGKNWDIAN-GYISYUOESA-N

Compound name

(3S,4R,10S,13R)-4-(hydroxymethyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-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]+	417.37270	212.1
[M+Na]+	439.35464	213.0
[M-H]-	415.35814	212.2
[M+NH4]+	434.39924	229.9
[M+K]+	455.32858	206.4
[M+H-H2O]+	399.36268	206.0
[M+HCOO]-	461.36362	214.6
[M+CH3COO]-	475.37927	229.3
[M+Na-2H]-	437.34009	205.0
[M]+	416.36487	205.5
[M]-	416.36597	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.37270

212.1

[M+Na]+

439.35464

213.0

[M-H]-

415.35814

212.2

[M+NH4]+

434.39924

229.9

[M+K]+

455.32858

206.4

[M+H-H2O]+

399.36268

206.0

[M+HCOO]-

461.36362

214.6

[M+CH3COO]-

475.37927

229.3

[M+Na-2H]-

437.34009

205.0

[M]+

416.36487

205.5

[M]-

416.36597

205.5

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

4alpha-hydroxymethyl-5alpha-cholesta-8-en-3beta-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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