CID 74978460

Gomphrenol 3-methylether 4'-glucuronide

Structural Information

Molecular Formula
C23H20O13
SMILES
COC1=C(OC2=CC3=C(C(=C2C1=O)O)OCO3)C4=CC=C(C=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O
InChI
InChI=1S/C23H20O13/c1-31-20-14(25)12-10(6-11-19(13(12)24)33-7-32-11)35-18(20)8-2-4-9(5-3-8)34-23-17(28)15(26)16(27)21(36-23)22(29)30/h2-6,15-17,21,23-24,26-28H,7H2,1H3,(H,29,30)
InChIKey
QZRLCSNTKHSVAP-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-[4-(9-hydroxy-7-methoxy-8-oxo-[1,3]dioxolo[4,5-g]chromen-6-yl)phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

504.0904 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.09768 211.1
[M+Na]+ 527.07962 221.5
[M+NH4]+ 522.12422 212.8
[M+K]+ 543.05356 223.8
[M-H]- 503.08312 216.9
[M+Na-2H]- 525.06507 208.3
[M]+ 504.08985 213.8
[M]- 504.09095 213.8
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.