PubChemLite - C-9,11,21-trisnor-17-methyl-1alpha,25-dihydroxyvitamin d3 (C24H42O3)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CC[C@H](C1(C)C)/C=C/C=C2C[C@H](C[C@@H](C2)O)O)CCCCC(C)(C)O

InChI

InChI=1S/C24H42O3/c1-22(2,27)12-6-7-13-24(5)14-11-19(23(24,3)4)10-8-9-18-15-20(25)17-21(26)16-18/h8-10,19-21,25-27H,6-7,11-17H2,1-5H3/b10-8+/t19-,20-,21-,24+/m1/s1

InChIKey

FJRQLENTBQARPH-QRDPLHEUSA-N

Compound name

(1R,3R)-5-[(E)-3-[(1S,3S)-3-(5-hydroxy-5-methylhexyl)-2,2,3-trimethylcyclopentyl]prop-2-enylidene]cyclohexane-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]+	379.32068	197.1
[M+Na]+	401.30262	199.6
[M-H]-	377.30612	198.0
[M+NH4]+	396.34722	213.3
[M+K]+	417.27656	193.6
[M+H-H2O]+	361.31066	193.5
[M+HCOO]-	423.31160	206.5
[M+CH3COO]-	437.32725	213.9
[M+Na-2H]-	399.28807	193.2
[M]+	378.31285	192.6
[M]-	378.31395	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.32068

197.1

[M+Na]+

401.30262

199.6

[M-H]-

377.30612

198.0

[M+NH4]+

396.34722

213.3

[M+K]+

417.27656

193.6

[M+H-H2O]+

361.31066

193.5

[M+HCOO]-

423.31160

206.5

[M+CH3COO]-

437.32725

213.9

[M+Na-2H]-

399.28807

193.2

[M]+

378.31285

192.6

[M]-

378.31395

192.6

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

C-9,11,21-trisnor-17-methyl-1alpha,25-dihydroxyvitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe