CID 102152472

5-[[(2r,3s,4s,5r,6s)-6-[5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

Structural Information

Molecular Formula
C28H30O16
SMILES
CC(CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)OC)O)O)O)O)O)O
InChI
InChI=1S/C28H30O16/c1-28(39,8-19(31)32)9-20(33)41-10-18-23(35)25(37)26(38)27(44-18)43-17-7-16-21(24(36)22(17)34)13(30)6-14(42-16)11-3-4-12(29)15(5-11)40-2/h3-7,18,23,25-27,29,34-39H,8-10H2,1-2H3,(H,31,32)/t18-,23-,25+,26-,27-,28?/m1/s1
InChIKey
UIKVEVPMKBTFAC-XWWHQYJYSA-N
Compound name
5-[[(2R,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.1534 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.16068 234.8
[M+Na]+ 645.14262 238.7
[M-H]- 621.14612 233.0
[M+NH4]+ 640.18722 236.5
[M+K]+ 661.11656 231.4
[M+H-H2O]+ 605.15066 224.0
[M+HCOO]- 667.15160 238.5
[M+CH3COO]- 681.16725 258.6
[M+Na-2H]- 643.12807 256.7
[M]+ 622.15285 246.3
[M]- 622.15395 246.3
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.