24-hydroxyvitamin d3 (C27H44O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C

InChI

InChI=1S/C27H44O2/c1-18(2)26(29)15-9-20(4)24-13-14-25-21(7-6-16-27(24,25)5)10-11-22-17-23(28)12-8-19(22)3/h10-11,18,20,23-26,28-29H,3,6-9,12-17H2,1-2,4-5H3/b21-10+,22-11-/t20-,23+,24-,25+,26?,27-/m1/s1

InChIKey

SNOXQOOPUCMFPS-ZLNGONTQSA-N

Compound name

(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-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]+	401.341416	207.7
[M+Na]+	423.323358	206.7
[M-H]-	399.326864	209.1
[M+NH4]+	418.367963	221.8
[M+K]+	439.297298	199.9
[M+H-H2O]+	383.331400	202.0
[M+HCOO]-	445.332341	212.6
[M+CH3COO]-	459.347991	223.4
[M+Na-2H]-	421.308806	196.6
[M]+	400.33359142	197.5
[M]-	400.33468858	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.341416

207.7

[M+Na]+

423.323358

206.7

[M-H]-

399.326864

209.1

[M+NH4]+

418.367963

221.8

[M+K]+

439.297298

199.9

[M+H-H2O]+

383.331400

202.0

[M+HCOO]-

445.332341

212.6

[M+CH3COO]-

459.347991

223.4

[M+Na-2H]-

421.308806

196.6

[M]+

400.33359142

197.5

[M]-

400.33468858

197.5

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

24-hydroxyvitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe