PubChemLite - 25-fluorovitamin d3 (C27H43FO)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H43FO/c1-19-10-13-23(29)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)28/h11-12,20,23-25,29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1

InChIKey

YLVZXKUOEBIAHY-DTOXIADCSA-N

Compound name

(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-fluoro-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]+	403.33708	207.1
[M+Na]+	425.31902	207.7
[M-H]-	401.32252	208.8
[M+NH4]+	420.36362	222.1
[M+K]+	441.29296	200.1
[M+H-H2O]+	385.32706	200.3
[M+HCOO]-	447.32800	212.8
[M+CH3COO]-	461.34365	224.9
[M+Na-2H]-	423.30447	199.1
[M]+	402.32925	197.0
[M]-	402.33035	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.33708

207.1

[M+Na]+

425.31902

207.7

[M-H]-

401.32252

208.8

[M+NH4]+

420.36362

222.1

[M+K]+

441.29296

200.1

[M+H-H2O]+

385.32706

200.3

[M+HCOO]-

447.32800

212.8

[M+CH3COO]-

461.34365

224.9

[M+Na-2H]-

423.30447

199.1

[M]+

402.32925

197.0

[M]-

402.33035

197.0

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

25-fluorovitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe