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]+ 705.23888 254.2
[M+Na]+ 727.22082 255.3
[M-H]- 703.22432 251.2
[M+NH4]+ 722.26542 255.0
[M+K]+ 743.19476 253.2
[M+H-H2O]+ 687.22886 247.8
[M+HCOO]- 749.22980 256.6
[M+CH3COO]- 763.24545 260.2
[M+Na-2H]- 725.20627 273.6
[M]+ 704.23105 260.9
[M]- 704.23215 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.