CID 6438368

Calcitriol-26,23-lactone

Structural Information

Molecular Formula
C27H40O5
SMILES
C[C@H](C[C@H]1C[C@@](C(=O)O1)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI
InChI=1S/C27H40O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-24,28-29,31H,2,5-6,9-15H2,1,3-4H3/b18-7+,19-8-/t16-,20-,21+,22-,23+,24+,26-,27-/m1/s1
InChIKey
WMYIVSWWSRCZFA-RWVJFQLJSA-N
Compound name
(3R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-hydroxy-3-methyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

31
References

124
Patents

444.28757 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.29485 211.0
[M+Na]+ 467.27679 213.0
[M-H]- 443.28029 216.2
[M+NH4]+ 462.32139 225.3
[M+K]+ 483.25073 207.1
[M+H-H2O]+ 427.28483 207.4
[M+HCOO]- 489.28577 215.4
[M+CH3COO]- 503.30142 226.4
[M+Na-2H]- 465.26224 201.3
[M]+ 444.28702 202.1
[M]- 444.28812 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

literature stripe

Patent stripe

patents stripe