PubChemLite - 1-hydroxyprevitamin d3 (C27H44O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C[C@@H](C[C@H]1O)O)/C=C\C2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C

InChI

InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h10-12,18-19,23-26,28-29H,6-9,13-17H2,1-5H3/b12-11-/t19-,23+,24-,25+,26-,27-/m1/s1

InChIKey

IGGKEILCLJZLKQ-XNUWECMXSA-N

Compound name

(1S,3R)-5-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol

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	206.9
[M+Na]+	423.32336	208.4
[M-H]-	399.32686	209.5
[M+NH4]+	418.36796	221.7
[M+K]+	439.29730	202.0
[M+H-H2O]+	383.33140	200.8
[M+HCOO]-	445.33234	215.4
[M+CH3COO]-	459.34799	225.0
[M+Na-2H]-	421.30881	198.2
[M]+	400.33359	202.1
[M]-	400.33469	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.34142

206.9

[M+Na]+

423.32336

208.4

[M-H]-

399.32686

209.5

[M+NH4]+

418.36796

221.7

[M+K]+

439.29730

202.0

[M+H-H2O]+

383.33140

200.8

[M+HCOO]-

445.33234

215.4

[M+CH3COO]-

459.34799

225.0

[M+Na-2H]-

421.30881

198.2

[M]+

400.33359

202.1

[M]-

400.33469

202.1

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

1-hydroxyprevitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe