CID 24779634

1alpha,24-dihydroxy-22-ene-24-cyclopropylvitamin d3

Structural Information

Molecular Formula
C30H46O3
SMILES
C[C@H](/C=C/C(C1CC1)(C(C)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/C30H46O3/c1-19(2)30(33,24-10-11-24)16-14-20(3)26-12-13-27-22(7-6-15-29(26,27)5)8-9-23-17-25(31)18-28(32)21(23)4/h8-9,14,16,19-20,24-28,31-33H,4,6-7,10-13,15,17-18H2,1-3,5H3/b16-14+,22-8+,23-9-/t20-,25-,26-,27+,28+,29-,30?/m1/s1
InChIKey
KRIFCSVCDLOHLI-TXDSMNBXSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-5-cyclopropyl-5-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.3447 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.35198 207.0
[M+Na]+ 477.33392 207.9
[M-H]- 453.33742 210.9
[M+NH4]+ 472.37852 213.9
[M+K]+ 493.30786 200.3
[M+H-H2O]+ 437.34196 203.1
[M+HCOO]- 499.34290 209.7
[M+CH3COO]- 513.35855 231.5
[M+Na-2H]- 475.31937 198.3
[M]+ 454.34415 199.8
[M]- 454.34525 199.8
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.