CID 17757734

Triciferol

Structural Information

Molecular Formula
C26H39NO4
SMILES
C[C@H](/C=C(\C)/C=C/C(=O)NO)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C
InChI
InChI=1S/C26H39NO4/c1-17(6-11-25(30)27-31)13-18(2)23-9-10-24-20(5-4-12-26(23,24)3)8-7-19-14-21(28)16-22(29)15-19/h6-8,11,13,18,21-24,28-29,31H,4-5,9-10,12,14-16H2,1-3H3,(H,27,30)/b11-6+,17-13+,20-8+/t18-,21-,22-,23-,24+,26-/m1/s1
InChIKey
QOEMKJVIXGOYHR-SYOSPHLFSA-N
Compound name
(2E,4E,6R)-6-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-N-hydroxy-4-methylhepta-2,4-dienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

429.2879 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.29518 209.4
[M+Na]+ 452.27712 211.9
[M+NH4]+ 447.32172 214.2
[M+K]+ 468.25106 207.4
[M-H]- 428.28062 208.6
[M+Na-2H]- 450.26257 206.7
[M]+ 429.28735 208.6
[M]- 429.28845 208.6
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