CID 9547628

(20s)-1alpha,25-dihydroxy-20-methoxy-26,27-diethylvitamin d3 / (20s)-1alpha,25-dihydroxy-20-methoxy-26,27-diethylcholecalciferol

Structural Information

Molecular Formula
C32H54O4
SMILES
CCCC(CCC)(CCC[C@@](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)OC)O
InChI
InChI=1S/C32H54O4/c1-7-16-32(35,17-8-2)20-10-19-31(5,36-6)29-15-14-27-24(11-9-18-30(27,29)4)12-13-25-21-26(33)22-28(34)23(25)3/h12-13,26-29,33-35H,3,7-11,14-22H2,1-2,4-6H3/b24-12+,25-13-/t26-,27+,28+,29+,30+,31+/m1/s1
InChIKey
OFKPBOFYILCBHU-SYQZQBOXSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S)-6-hydroxy-2-methoxy-6-propylnonan-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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.40222 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.40950 232.0
[M+Na]+ 525.39144 230.4
[M-H]- 501.39494 231.6
[M+NH4]+ 520.43604 241.7
[M+K]+ 541.36538 223.3
[M+H-H2O]+ 485.39948 227.0
[M+HCOO]- 547.40042 233.9
[M+CH3COO]- 561.41607 239.8
[M+Na-2H]- 523.37689 224.9
[M]+ 502.40167 226.3
[M]- 502.40277 226.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.