CID 9547321

25-azavitamin d3 / 25-azacholecalciferol

Structural Information

Molecular Formula
C26H43NO
SMILES
C[C@H](CCCN(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI
InChI=1S/C26H43NO/c1-19-10-13-23(28)18-22(19)12-11-21-9-6-16-26(3)24(14-15-25(21)26)20(2)8-7-17-27(4)5/h11-12,20,23-25,28H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,26-/m1/s1
InChIKey
ULNCGRJUZSDCCI-OBGOKZPCSA-N
Compound name
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-(dimethylamino)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.33447 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.34175 203.0
[M+Na]+ 408.32369 202.7
[M-H]- 384.32719 207.3
[M+NH4]+ 403.36829 218.9
[M+K]+ 424.29763 196.7
[M+H-H2O]+ 368.33173 196.1
[M+HCOO]- 430.33267 213.2
[M+CH3COO]- 444.34832 227.2
[M+Na-2H]- 406.30914 194.7
[M]+ 385.33392 194.5
[M]- 385.33502 194.5
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.