CID 171116393

1-o-methyl 4-o-[[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[[(3z,5e,8s,9e,11z,14s,19e,24r)-14-hydroxy-24-methyl-2,16-dioxo-1-oxacyclotetracosa-3,5,9,11,19-pentaen-8-yl]oxy]oxan-2-yl]methyl] butanedioate

Structural Information

Molecular Formula
C35H50O13
SMILES
C[C@@H]1CCC/C=C/CCC(=O)C[C@H](C/C=C\C=C\[C@H](C/C=C/C=C\C(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCC(=O)OC)O)O)O)O
InChI
InChI=1S/C35H50O13/c1-24-14-8-4-3-5-9-15-25(36)22-26(37)16-10-6-11-17-27(18-12-7-13-19-31(40)46-24)47-35-34(43)33(42)32(41)28(48-35)23-45-30(39)21-20-29(38)44-2/h3,5-7,10-13,17,19,24,26-28,32-35,37,41-43H,4,8-9,14-16,18,20-23H2,1-2H3/b5-3+,10-6-,12-7+,17-11+,19-13-/t24-,26+,27-,28-,32-,33+,34-,35-/m1/s1
InChIKey
DZCQMKWUZIIUKR-XTCBZJECSA-N
Compound name
1-O-methyl 4-O-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3Z,5E,8S,9E,11Z,14S,19E,24R)-14-hydroxy-24-methyl-2,16-dioxo-1-oxacyclotetracosa-3,5,9,11,19-pentaen-8-yl]oxy]oxan-2-yl]methyl] butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.32513 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.33241 249.4
[M+Na]+ 701.31435 245.4
[M-H]- 677.31785 251.4
[M+NH4]+ 696.35895 238.8
[M+K]+ 717.28829 249.0
[M+H-H2O]+ 661.32239 245.2
[M+HCOO]- 723.32333 250.1
[M+CH3COO]- 737.33898 255.2
[M+Na-2H]- 699.29980 239.3
[M]+ 678.32458 243.6
[M]- 678.32568 243.6
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.