CID 9547678

(20s)-20-cyclopropyl-1alpha,25-dihydroxy-16,17-didehydro-21-norvitamin d3 / (20s)-20-cyclopropyl-1alpha,25-dihydroxy-16,17-didehydro-21-norcholecalciferol

Structural Information

Molecular Formula
C29H44O3
SMILES
C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC=C2[C@@H](CCCC(C)(C)O)C4CC4
InChI
InChI=1S/C29H44O3/c1-19-22(17-23(30)18-27(19)31)12-11-21-7-5-16-29(4)25(21)13-14-26(29)24(20-9-10-20)8-6-15-28(2,3)32/h11-12,14,20,23-25,27,30-32H,1,5-10,13,15-18H2,2-4H3/b21-11+,22-12-/t23-,24+,25+,27+,29+/m1/s1
InChIKey
NKJZKFRFSNXWSK-MLFNEEQLSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(1S)-1-cyclopropyl-5-hydroxy-5-methylhexyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.32904 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.33632 204.3
[M+Na]+ 463.31826 206.5
[M-H]- 439.32176 208.8
[M+NH4]+ 458.36286 211.9
[M+K]+ 479.29220 198.9
[M+H-H2O]+ 423.32630 199.9
[M+HCOO]- 485.32724 209.5
[M+CH3COO]- 499.34289 228.6
[M+Na-2H]- 461.30371 197.8
[M]+ 440.32849 199.3
[M]- 440.32959 199.3
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.