CID 5936058

Nsc698569

Structural Information

Molecular Formula
C31H40O17
SMILES
CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)OC)OC6C(C(C(C(O6)CO)O)O)O)O)O)O
InChI
InChI=1S/C31H40O17/c1-12-20(35)22(37)24(39)29(44-12)46-26-14-7-8-42-28(47-30-25(40)23(38)21(36)17(10-32)45-30)19(14)31(27(26)48-31)11-43-18(34)6-4-13-3-5-15(33)16(9-13)41-2/h3-9,12,14,17,19-30,32-33,35-40H,10-11H2,1-2H3/b6-4+
InChIKey
GNLJJTGKWLYCEK-GQCTYLIASA-N
Compound name
[10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.22656 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.23384 232.7
[M+Na]+ 707.21578 236.1
[M-H]- 683.21928 229.3
[M+NH4]+ 702.26038 234.1
[M+K]+ 723.18972 236.1
[M+H-H2O]+ 667.22382 225.5
[M+HCOO]- 729.22476 236.0
[M+CH3COO]- 743.24041 240.0
[M+Na-2H]- 705.20123 254.7
[M]+ 684.22601 237.1
[M]- 684.22711 237.1
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.