CID 169501950

(s)-4'-hydroxypropafenone-glucuronide

Structural Information

Molecular Formula
C27H35NO10
SMILES
CCCNC[C@@H](COC1=CC=CC=C1C(=O)CCC2=CC=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O)O
InChI
InChI=1S/C27H35NO10/c1-2-13-28-14-17(29)15-36-21-6-4-3-5-19(21)20(30)12-9-16-7-10-18(11-8-16)37-27-24(33)22(31)23(32)25(38-27)26(34)35/h3-8,10-11,17,22-25,27-29,31-33H,2,9,12-15H2,1H3,(H,34,35)/t17-,22?,23?,24?,25?,27?/m0/s1
InChIKey
KFGOVXYTIFATAG-FKFCBFRNSA-N
Compound name
3,4,5-trihydroxy-6-[4-[3-[2-[(2S)-2-hydroxy-3-(propylamino)propoxy]phenyl]-3-oxopropyl]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

533.2261 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.23338 224.0
[M+Na]+ 556.21532 222.7
[M-H]- 532.21882 226.2
[M+NH4]+ 551.25992 223.1
[M+K]+ 572.18926 222.5
[M+H-H2O]+ 516.22336 213.5
[M+HCOO]- 578.22430 232.2
[M+CH3COO]- 592.23995 244.2
[M+Na-2H]- 554.20077 218.0
[M]+ 533.22555 225.0
[M]- 533.22665 225.0
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.