CID 6450023

1-hydroxyprevitamin d3

Structural Information

Molecular Formula
C27H44O2
SMILES
CC1=C(C[C@@H](C[C@H]1O)O)/C=C\C2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C
InChI
InChI=1S/C27H44O2/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/h10-12,18-19,23-26,28-29H,6-9,13-17H2,1-5H3/b12-11-/t19-,23+,24-,25+,26-,27-/m1/s1
InChIKey
IGGKEILCLJZLKQ-XNUWECMXSA-N
Compound name
(1S,3R)-5-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

30
Patents

400.33414 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.34142 206.9
[M+Na]+ 423.32336 208.4
[M-H]- 399.32686 209.5
[M+NH4]+ 418.36796 221.7
[M+K]+ 439.29730 202.0
[M+H-H2O]+ 383.33140 200.8
[M+HCOO]- 445.33234 215.4
[M+CH3COO]- 459.34799 225.0
[M+Na-2H]- 421.30881 198.2
[M]+ 400.33359 202.1
[M]- 400.33469 202.1
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.