CID 16196965

Mls000876795

Structural Information

Molecular Formula
C44H64O24
SMILES
C/C=C\1/C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3C(C(CC3C(CO)CO)OC(=O)CC\4C(=COC(/C4=C\C)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)C
InChI
InChI=1S/C44H64O24/c1-6-20-23(26(39(57)59-4)16-62-41(20)67-43-37(55)35(53)33(51)29(13-47)65-43)9-31(49)61-15-25-18(3)28(8-22(25)19(11-45)12-46)64-32(50)10-24-21(7-2)42(63-17-27(24)40(58)60-5)68-44-38(56)36(54)34(52)30(14-48)66-44/h6-7,16-19,22-25,28-30,33-38,41-48,51-56H,8-15H2,1-5H3/b20-6-,21-7-
InChIKey
QGVKUNWDVOEJOC-ONARIXCTSA-N
Compound name
methyl (5Z)-4-[2-[[5-(1,3-dihydroxypropan-2-yl)-3-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

976.3787 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.385976 300.2
[M+Na]+ 999.367918 297.9
[M-H]- 975.371424 301.1
[M+NH4]+ 994.412523 300.7
[M+K]+ 1015.341858 297.7
[M+H-H2O]+ 959.375960 294.0
[M+HCOO]- 1021.376901 301.1
[M+CH3COO]- 1035.392551 303.6
[M+Na-2H]- 997.353366 326.3
[M]+ 976.37815142 304.9
[M]- 976.37924858 304.9
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.