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
3
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 209.8
[M+Na]+ 527.07962 215.8
[M-H]- 503.08312 218.8
[M+NH4]+ 522.12422 210.9
[M+K]+ 543.05356 220.0
[M+H-H2O]+ 487.08766 202.3
[M+HCOO]- 549.08860 216.0
[M+CH3COO]- 563.10425 238.5
[M+Na-2H]- 525.06507 242.9
[M]+ 504.08985 216.9
[M]- 504.09095 216.9
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.