PubChemLite - Falecalcitriol (C27H38F6O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C(F)(F)F)(C(F)(F)F)O)[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

InChI

InChI=1S/C27H38F6O3/c1-16(6-4-13-25(36,26(28,29)30)27(31,32)33)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(34)15-23(35)17(19)2/h8-9,16,20-23,34-36H,2,4-7,10-15H2,1,3H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24-/m1/s1

InChIKey

XPYGGHVSFMUHLH-UUSULHAXSA-N

Compound name

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-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]+	525.27978	222.7
[M+Na]+	547.26172	221.7
[M+NH4]+	542.30632	222.9
[M+K]+	563.23566	218.2
[M-H]-	523.26522	214.2
[M+Na-2H]-	545.24717	217.3
[M]+	524.27195	219.5
[M]-	524.27305	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.27978

222.7

[M+Na]+

547.26172

221.7

[M+NH4]+

542.30632

222.9

[M+K]+

563.23566

218.2

[M-H]-

523.26522

214.2

[M+Na-2H]-

545.24717

217.3

[M]+

524.27195

219.5

[M]-

524.27305

219.5

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

Falecalcitriol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe