CID 9547677

(20s)-1alpha,25-dihydroxy-20-phenyl-16,17-didehydro-21-norvitamin d3 / (20s)-1alpha,25-dihydroxy-20-phenyl-16,17-didehydro-21-norcholecalciferol

Structural Information

Molecular Formula
C32H44O3
SMILES
C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC=C2[C@@H](CCCC(C)(C)O)C4=CC=CC=C4
InChI
InChI=1S/C32H44O3/c1-22-25(20-26(33)21-30(22)34)15-14-24-12-8-19-32(4)28(24)16-17-29(32)27(13-9-18-31(2,3)35)23-10-6-5-7-11-23/h5-7,10-11,14-15,17,26-28,30,33-35H,1,8-9,12-13,16,18-21H2,2-4H3/b24-14+,25-15-/t26-,27+,28+,30+,32+/m1/s1
InChIKey
VYGZKNHJYRSENF-PXMBXOFTSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-5-hydroxy-5-methyl-1-phenylhexyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.32904 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.33632 224.1
[M+Na]+ 499.31826 224.2
[M-H]- 475.32176 227.9
[M+NH4]+ 494.36286 234.2
[M+K]+ 515.29220 215.8
[M+H-H2O]+ 459.32630 216.9
[M+HCOO]- 521.32724 229.2
[M+CH3COO]- 535.34289 233.7
[M+Na-2H]- 497.30371 216.3
[M]+ 476.32849 215.4
[M]- 476.32959 215.4
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.