CID 74413691

146367-93-3

Structural Information

Molecular Formula
C26H26O15
SMILES
COC1=CC2=C(C=C1C3COC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)OCO2
InChI
InChI=1S/C26H26O15/c1-35-14-5-16-15(38-9-39-16)4-11(14)12-7-36-17-3-10(2-13(27)21(17)22(12)31)40-26-25(34)24(33)23(32)18(41-26)8-37-20(30)6-19(28)29/h2-5,12,18,23-27,32-34H,6-9H2,1H3,(H,28,29)
InChIKey
LTKZEZHCMRVAQG-UHFFFAOYSA-N
Compound name
3-oxo-3-[[3,4,5-trihydroxy-6-[[5-hydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.1272 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.13448 237.1
[M+Na]+ 601.11642 237.6
[M-H]- 577.11992 233.9
[M+NH4]+ 596.16102 238.0
[M+K]+ 617.09036 239.3
[M+H-H2O]+ 561.12446 230.5
[M+HCOO]- 623.12540 239.9
[M+CH3COO]- 637.14105 253.3
[M+Na-2H]- 599.10187 255.4
[M]+ 578.12665 245.5
[M]- 578.12775 245.5
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.