CID 5283765

Calicoferol d

Structural Information

Molecular Formula
C28H42O2
SMILES
CC1=C(C=C(C=C1)O)CCC2[C@@H]3CC[C@@H]([C@]3(CCC2=O)C)[C@H](C)/C(=C/CC(C)C)/C
InChI
InChI=1S/C28H42O2/c1-18(2)7-8-19(3)21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h8-9,11,17-18,21,24-26,29H,7,10,12-16H2,1-6H3/b19-8+/t21-,24?,25-,26+,28-/m1/s1
InChIKey
VCPSCMZUIRKCJL-HOCQEXNISA-N
Compound name
(1R,3aS,7aR)-1-[(E,2S)-3,6-dimethylhept-3-en-2-yl]-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

410.31848 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.32576 207.6
[M+Na]+ 433.30770 210.1
[M-H]- 409.31120 212.0
[M+NH4]+ 428.35230 222.6
[M+K]+ 449.28164 204.2
[M+H-H2O]+ 393.31574 201.3
[M+HCOO]- 455.31668 218.0
[M+CH3COO]- 469.33233 230.0
[M+Na-2H]- 431.29315 198.7
[M]+ 410.31793 205.1
[M]- 410.31903 205.1
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.