CID 15953897

Passifloricina a

Structural Information

Molecular Formula
C25H46O5
SMILES
CCCCCCCCCCCCCC[C@@H](C[C@@H](C[C@@H](C[C@H]1CC=CC(=O)O1)O)O)O
InChI
InChI=1S/C25H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-21(26)18-22(27)19-23(28)20-24-16-14-17-25(29)30-24/h14,17,21-24,26-28H,2-13,15-16,18-20H2,1H3/t21-,22-,23-,24+/m0/s1
InChIKey
SUAOGNGOEMBSEH-NEWJYFPISA-N
Compound name
(2R)-2-[(2S,4S,6S)-2,4,6-trihydroxyicosyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.33453 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.34181 215.8
[M+Na]+ 449.32375 213.0
[M-H]- 425.32725 212.3
[M+NH4]+ 444.36835 221.7
[M+K]+ 465.29769 209.8
[M+H-H2O]+ 409.33179 207.4
[M+HCOO]- 471.33273 224.7
[M+CH3COO]- 485.34838 225.4
[M+Na-2H]- 447.30920 208.8
[M]+ 426.33398 218.5
[M]- 426.33508 218.5
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.