CID 11752754

25-hydroxyvitamin d3-bromoacetate

Structural Information

Molecular Formula
C29H45BrO3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)OC(=O)CBr)C
InChI
InChI=1S/C29H45BrO3/c1-20-10-13-24(33-27(31)19-30)18-23(20)12-11-22-9-7-17-29(5)25(14-15-26(22)29)21(2)8-6-16-28(3,4)32/h11-12,21,24-26,32H,1,6-10,13-19H2,2-5H3/b22-11+,23-12-/t21-,24+,25-,26+,29-/m1/s1
InChIKey
CQUVVXAVZUUZDH-TVIDHFRVSA-N
Compound name
[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 2-bromoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

520.2552 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.26248 231.8
[M+Na]+ 543.24442 234.2
[M-H]- 519.24792 236.7
[M+NH4]+ 538.28902 245.6
[M+K]+ 559.21836 220.2
[M+H-H2O]+ 503.25246 232.0
[M+HCOO]- 565.25340 235.7
[M+CH3COO]- 579.26905 238.2
[M+Na-2H]- 541.22987 223.9
[M]+ 520.25465 243.9
[M]- 520.25575 243.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.