CID 6368047

Dimethyl 18-acetyloxy-2,9,23-trihydroxy-11,15-dimethyl-16-[(z)-2-methylbut-2-enoyl]oxy-4,6,12,21,25-pentaoxaoctacyclo[11.10.2.13,10.115,19.01,14.02,11.05,9.022,26]heptacos-7-ene-13,19-dicarboxylate

Structural Information

Molecular Formula
C35H44O16
SMILES
C/C=C(/C)\C(=O)OC1CC(C2(COC3C2C1(C4C5(C3O)COC4(OC6(C5(C7CC6C8(C=COC8O7)O)O)C)C(=O)OC)C)C(=O)OC)OC(=O)C
InChI
InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)31(26(39)43-6)13-46-21-22(31)29(18,4)25-32(23(21)37)14-47-34(25,27(40)44-7)51-30(5)17-11-20(35(30,32)42)50-28-33(17,41)9-10-45-28/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8-
InChIKey
TWGPOIQWWGNBKW-NVNXTCNLSA-N
Compound name
dimethyl 18-acetyloxy-2,9,23-trihydroxy-11,15-dimethyl-16-[(Z)-2-methylbut-2-enoyl]oxy-4,6,12,21,25-pentaoxaoctacyclo[11.10.2.13,10.115,19.01,14.02,11.05,9.022,26]heptacos-7-ene-13,19-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.26294 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.270216 251.9
[M+Na]+ 743.252158 249.3
[M-H]- 719.255664 254.3
[M+NH4]+ 738.296763 253.2
[M+K]+ 759.226098 256.9
[M+H-H2O]+ 703.260200 250.0
[M+HCOO]- 765.261141 254.7
[M+CH3COO]- 779.276791 258.0
[M+Na-2H]- 741.237606 261.3
[M]+ 720.26239142 256.7
[M]- 720.26348858 256.7
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.