CID 460523

Methyl (1r,2s,3r,6r,8s,9s,13s,14r,15r,16s)-3-benzoyloxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate

Structural Information

Molecular Formula
C34H40O16
SMILES
C[C@H]1[C@@H]2C[C@@H]3[C@@]45COC([C@@H]4[C@H](C(=O)O3)OC(=O)C6=CC=CC=C6)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)O)C(=O)OC
InChI
InChI=1S/C34H40O16/c1-13-15-9-18-33-12-46-34(31(44)45-3,26(33)24(29(43)49-18)50-28(42)14-7-5-4-6-8-14)27(41)23(40)25(33)32(15,2)10-16(19(13)36)47-30-22(39)21(38)20(37)17(11-35)48-30/h4-8,10,13,15,17-18,20-27,30,35,37-41H,9,11-12H2,1-3H3/t13-,15-,17+,18+,20+,21-,22+,23+,24+,25+,26+,27-,30+,32-,33+,34?/m0/s1
InChIKey
QHFGKHHBXLUOJV-WIJDBDPYSA-N
Compound name
methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-benzoyloxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.2316 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.238876 254.2
[M+Na]+ 727.220818 255.3
[M-H]- 703.224324 251.2
[M+NH4]+ 722.265423 255.0
[M+K]+ 743.194758 253.2
[M+H-H2O]+ 687.228860 247.8
[M+HCOO]- 749.229801 256.6
[M+CH3COO]- 763.245451 260.2
[M+Na-2H]- 725.206266 273.6
[M]+ 704.23105142 260.9
[M]- 704.23214858 260.9
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.