CID 24779629

3-deoxy-25-hydroxyvitamin d3

Structural Information

Molecular Formula
C27H44O
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\CCCCC3=C)C
InChI
InChI=1S/C27H44O/c1-20-10-6-7-12-22(20)14-15-23-13-9-19-27(5)24(16-17-25(23)27)21(2)11-8-18-26(3,4)28/h14-15,21,24-25,28H,1,6-13,16-19H2,2-5H3/b22-14-,23-15+/t21-,24-,25+,27-/m1/s1
InChIKey
AGECEAALPZMKEA-JRQXVFDWSA-N
Compound name
(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

384.3392 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.34648 204.4
[M+Na]+ 407.32842 204.0
[M-H]- 383.33192 207.1
[M+NH4]+ 402.37302 219.9
[M+K]+ 423.30236 196.8
[M+H-H2O]+ 367.33646 198.2
[M+HCOO]- 429.33740 211.2
[M+CH3COO]- 443.35305 221.0
[M+Na-2H]- 405.31387 197.5
[M]+ 384.33865 195.0
[M]- 384.33975 195.0
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.