CID 97047014

Pulvinic acid derivative

Structural Information

Molecular Formula
C35H18O15
SMILES
C1=CC(=CC=C1/C(=C/2\C(=C(C(=O)O2)C3=CC4=C5C(=C3)C(=O)OC5=C(C=C4C6=C(/C(=C(\C7=CC=C(C=C7)O)/C(=O)O)/OC6=O)O)O)O)/C(=O)O)O
InChI
InChI=1S/C35H18O15/c36-15-5-1-12(2-6-15)22(31(41)42)29-26(39)21(34(46)49-29)14-9-17-18(11-20(38)28-24(17)19(10-14)33(45)48-28)25-27(40)30(50-35(25)47)23(32(43)44)13-3-7-16(37)8-4-13/h1-11,36-40H,(H,41,42)(H,43,44)/b29-22-,30-23-
InChIKey
NEAFOYGNZAYARY-TVUQKFFQSA-N
Compound name
(2Z)-2-[4-[9-[(5Z)-5-[carboxy-(4-hydroxyphenyl)methylidene]-4-hydroxy-2-oxofuran-3-yl]-11-hydroxy-3-oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-6-yl]-3-hydroxy-5-oxofuran-2-ylidene]-2-(4-hydroxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

678.0646 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.07188 246.1
[M+Na]+ 701.05382 252.2
[M-H]- 677.05732 251.8
[M+NH4]+ 696.09842 251.3
[M+K]+ 717.02776 256.7
[M+H-H2O]+ 661.06186 236.0
[M+HCOO]- 723.06280 252.7
[M+CH3COO]- 737.07845 256.1
[M+Na-2H]- 699.03927 260.0
[M]+ 678.06405 270.0
[M]- 678.06515 270.0
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.