PubChemLite - 26,27-dimethylcalcitriol (C29H48O3)

Structural Information

Molecular Formula

SMILES

CCC(CC)(CCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O

InChI

InChI=1S/C29H48O3/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h12-13,20,24-27,30-32H,4,6-11,14-19H2,1-3,5H3/b22-12+,23-13-/t20-,24-,25-,26+,27+,28-/m1/s1

InChIKey

SVILWCIGEZESEP-KBNXZVMKSA-N

Compound name

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-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]+	445.36763	217.9
[M+Na]+	467.34957	217.2
[M-H]-	443.35307	218.0
[M+NH4]+	462.39417	229.9
[M+K]+	483.32351	209.7
[M+H-H2O]+	427.35761	212.8
[M+HCOO]-	489.35855	221.2
[M+CH3COO]-	503.37420	229.2
[M+Na-2H]-	465.33502	208.9
[M]+	444.35980	209.4
[M]-	444.36090	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.36763

217.9

[M+Na]+

467.34957

217.2

[M-H]-

443.35307

218.0

[M+NH4]+

462.39417

229.9

[M+K]+

483.32351

209.7

[M+H-H2O]+

427.35761

212.8

[M+HCOO]-

489.35855

221.2

[M+CH3COO]-

503.37420

229.2

[M+Na-2H]-

465.33502

208.9

[M]+

444.35980

209.4

[M]-

444.36090

209.4

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

26,27-dimethylcalcitriol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe