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

3
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

literature stripe

Patent stripe

patents stripe