CID 9547360

(22e,24e)-1alpha,26a-dihydroxy-22,23,24,25-tetradehydro-26a-homo-27-norvitamin d3 / (22e,24e)-1alpha,26a-dihydroxy-22,23,24,25-tetradehydro-26a-homo-27-norcholecalciferol

Structural Information

Molecular Formula
C27H40O3
SMILES
C[C@H](/C=C/C=C/CCO)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C27H40O3/c1-19(9-6-4-5-7-16-28)24-13-14-25-21(10-8-15-27(24,25)3)11-12-22-17-23(29)18-26(30)20(22)2/h4-6,9,11-12,19,23-26,28-30H,2,7-8,10,13-18H2,1,3H3/b5-4+,9-6+,21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1
InChIKey
XLVDCYSDODCPIR-QJQWSQMNSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3E,5E)-8-hydroxyocta-3,5-dien-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

412.29776 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.30504 208.6
[M+Na]+ 435.28698 209.2
[M-H]- 411.29048 209.0
[M+NH4]+ 430.33158 221.8
[M+K]+ 451.26092 200.1
[M+H-H2O]+ 395.29502 203.0
[M+HCOO]- 457.29596 214.6
[M+CH3COO]- 471.31161 220.3
[M+Na-2H]- 433.27243 199.1
[M]+ 412.29721 198.2
[M]- 412.29831 198.2
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.