CID 170855594

Polygonumins d

Structural Information

Molecular Formula
C48H46O19
SMILES
C1=CC(=CC=C1/C=C/C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O
InChI
InChI=1S/C48H46O19/c49-32-13-1-28(2-14-32)9-21-38(53)61-25-36-42(57)44(59)45(60)47(64-36)67-48(27-63-40(55)23-11-30-5-17-34(51)18-6-30)46(65-41(56)24-12-31-7-19-35(52)20-8-31)43(58)37(66-48)26-62-39(54)22-10-29-3-15-33(50)16-4-29/h1-24,36-37,42-47,49-52,57-60H,25-27H2/b21-9+,22-10+,23-11+,24-12+
InChIKey
LASRUWWGXJZXLW-DCLBUZTQSA-N
Compound name
[3,4,5-trihydroxy-6-[4-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,5-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

926.2633 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.27058 284.6
[M+Na]+ 949.25252 289.2
[M-H]- 925.25602 288.2
[M+NH4]+ 944.29712 287.6
[M+K]+ 965.22646 281.8
[M+H-H2O]+ 909.26056 268.7
[M+HCOO]- 971.26150 288.3
[M+CH3COO]- 985.27715 291.0
[M+Na-2H]- 947.23797 305.6
[M]+ 926.26275 303.3
[M]- 926.26385 303.3
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.