CID 188458

Kievitone hydrate

Structural Information

Molecular Formula
C20H22O7
SMILES
CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C(CO2)C3=C(C=C(C=C3)O)O)O
InChI
InChI=1S/C20H22O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-8,13,21-24,26H,5-6,9H2,1-2H3
InChIKey
QISUKJAAXYVLMA-UHFFFAOYSA-N
Compound name
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6
Patents

374.13657 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14385 187.0
[M+Na]+ 397.12579 194.0
[M-H]- 373.12929 189.4
[M+NH4]+ 392.17039 195.9
[M+K]+ 413.09973 191.0
[M+H-H2O]+ 357.13383 180.3
[M+HCOO]- 419.13477 197.3
[M+CH3COO]- 433.15042 211.6
[M+Na-2H]- 395.11124 188.5
[M]+ 374.13602 187.6
[M]- 374.13712 187.6
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