CID 5283686

1-oxoprevitamin d3 / 1-oxoprecholecalciferol

Structural Information

Molecular Formula
C27H42O2
SMILES
CC1=C(C[C@H](CC1=O)O)/C=C\C2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C
InChI
InChI=1S/C27H42O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h10-12,18-19,23-25,28H,6-9,13-17H2,1-5H3/b12-11-/t19-,23-,24-,25+,27-/m1/s1
InChIKey
ANAXKKUNYOIUKN-NFYUOBAISA-N
Compound name
(5R)-3-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-hydroxy-2-methylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.31848 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.32576 205.0
[M+Na]+ 421.30770 207.2
[M-H]- 397.31120 209.1
[M+NH4]+ 416.35230 220.5
[M+K]+ 437.28164 201.1
[M+H-H2O]+ 381.31574 198.6
[M+HCOO]- 443.31668 215.3
[M+CH3COO]- 457.33233 226.6
[M+Na-2H]- 419.29315 196.8
[M]+ 398.31793 201.4
[M]- 398.31903 201.4
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.