CID 6436271

(1s,2e,5s,7s,8r,9s,10e,14r,15r,16s)-5-hydroxy-15-[[(2r,3r,4r,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-8-[(2s,3r,4s,6r)-3-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5,7,9,14-tetramethyl-13,17-dioxabicyclo[14.1.0]heptadeca-2,10-diene-4,12-dione

Structural Information

Molecular Formula
C35H56O14
SMILES
C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C[C@](C(=O)/C=C/[C@H]3[C@@H](O3)[C@@H]([C@H](OC(=O)/C=C/[C@@H]2C)C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC)(C)O)C)O)OC
InChI
InChI=1S/C35H56O14/c1-17-10-13-26(37)46-20(4)22(16-44-34-32(43-9)31(42-8)27(38)21(5)47-34)30-23(48-30)11-12-25(36)35(6,40)15-18(2)29(17)49-33-28(39)24(41-7)14-19(3)45-33/h10-13,17-24,27-34,38-40H,14-16H2,1-9H3/b12-11+,13-10+/t17-,18-,19+,20+,21+,22+,23-,24-,27+,28+,29-,30-,31+,32+,33-,34+,35-/m0/s1
InChIKey
KLGADJPDTCIJLO-FCNIXBKESA-N
Compound name
(1S,2R,3R,6E,8S,9R,10S,12S,14E,16S)-12-hydroxy-2-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-9-[(2S,3R,4S,6R)-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

700.367 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.37428 256.2
[M+Na]+ 723.35622 261.4
[M-H]- 699.35972 251.5
[M+NH4]+ 718.40082 256.3
[M+K]+ 739.33016 245.9
[M+H-H2O]+ 683.36426 240.9
[M+HCOO]- 745.36520 257.9
[M+CH3COO]- 759.38085 276.5
[M+Na-2H]- 721.34167 279.5
[M]+ 700.36645 258.5
[M]- 700.36755 258.5
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.