CID 101773451

Chembl4866432

Structural Information

Molecular Formula
C30H26O15
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C30H26O15/c31-14-5-3-13(4-6-14)29-27(40)25(38)21-17(43-29)10-18(22(35)24(21)37)44-30-28(41)26(39)23(36)19(45-30)11-42-20(34)8-2-12-1-7-15(32)16(33)9-12/h1-10,19,23,26,28,30-33,35-37,39-41H,11H2/b8-2+/t19-,23-,26+,28-,30-/m1/s1
InChIKey
IXPSEGJOLGZCSS-KIKPZLPZSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.1272 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.13448 237.2
[M+Na]+ 649.11642 243.0
[M-H]- 625.11992 235.4
[M+NH4]+ 644.16102 239.7
[M+K]+ 665.09036 236.0
[M+H-H2O]+ 609.12446 226.5
[M+HCOO]- 671.12540 241.6
[M+CH3COO]- 685.14105 245.5
[M+Na-2H]- 647.10187 259.3
[M]+ 626.12665 252.4
[M]- 626.12775 252.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.