CID 170855291

9-(6-hydroxy-1,3-benzodioxol-5-yl)-4-[4-hydroxy-4-(hydroxymethyl)-3-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydrofuran-2-yl]oxy-6,7-dimethoxy-3h-benzo[f]isobenzofuran-1-one

Structural Information

Molecular Formula
C31H32O16
SMILES
COC1=C(C=C2C(=C1)C(=C3C(=C2OC4C(C(CO4)(CO)O)OC5C(C(C(CO5)O)O)O)COC3=O)C6=CC7=C(C=C6O)OCO7)OC
InChI
InChI=1S/C31H32O16/c1-39-18-3-12-13(4-19(18)40-2)26(15-7-41-28(37)23(15)22(12)14-5-20-21(6-16(14)33)45-11-44-20)46-30-27(31(38,9-32)10-43-30)47-29-25(36)24(35)17(34)8-42-29/h3-6,17,24-25,27,29-30,32-36,38H,7-11H2,1-2H3
InChIKey
RJVCEYFFTPXAPD-UHFFFAOYSA-N
Compound name
9-(6-hydroxy-1,3-benzodioxol-5-yl)-4-[4-hydroxy-4-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.169 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.17628 247.6
[M+Na]+ 683.15822 250.4
[M-H]- 659.16172 246.8
[M+NH4]+ 678.20282 250.1
[M+K]+ 699.13216 259.8
[M+H-H2O]+ 643.16626 244.4
[M+HCOO]- 705.16720 251.6
[M+CH3COO]- 719.18285 255.2
[M+Na-2H]- 681.14367 260.3
[M]+ 660.16845 255.2
[M]- 660.16955 255.2
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.