CID 13886897

5-deoxyleucopelargonidin

Structural Information

Molecular Formula
C15H14O5
SMILES
C1=CC(=CC=C1[C@@H]2[C@H]([C@H](C3=C(O2)C=C(C=C3)O)O)O)O
InChI
InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,13-19H/t13-,14-,15+/m0/s1
InChIKey
NTLUSUFJOUMRLA-SOUVJXGZSA-N
Compound name
(2R,3S,4S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,7-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1
Patents

274.08414 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.09142 159.1
[M+Na]+ 297.07336 167.2
[M-H]- 273.07686 162.9
[M+NH4]+ 292.11796 172.6
[M+K]+ 313.04730 163.7
[M+H-H2O]+ 257.08140 152.5
[M+HCOO]- 319.08234 174.0
[M+CH3COO]- 333.09799 191.0
[M+Na-2H]- 295.05881 163.5
[M]+ 274.08359 157.2
[M]- 274.08469 157.2
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