CID 74819338

[5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1h-indole-3-carboxylate

Structural Information

Molecular Formula
C35H35NO14
SMILES
C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(COC(=O)C6=CNC7=CC=CC=C76)O)O
InChI
InChI=1S/C35H35NO14/c37-14-27-28(40)29(41)30(50-34-31(42)35(44,16-46-34)15-45-32(43)22-13-36-23-4-2-1-3-20(22)23)33(49-27)47-19-8-5-17(6-9-19)25-12-24(39)21-10-7-18(38)11-26(21)48-25/h1-11,13,25,27-31,33-34,36-38,40-42,44H,12,14-16H2
InChIKey
GNJDLKNJCWOSBO-UHFFFAOYSA-N
Compound name
[5-[4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

693.20575 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.21303 248.5
[M+Na]+ 716.19497 253.7
[M-H]- 692.19847 247.0
[M+NH4]+ 711.23957 251.0
[M+K]+ 732.16891 254.3
[M+H-H2O]+ 676.20301 237.3
[M+HCOO]- 738.20395 252.5
[M+CH3COO]- 752.21960 256.1
[M+Na-2H]- 714.18042 261.3
[M]+ 693.20520 262.5
[M]- 693.20630 262.5
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.