CID 6474279

Chembl89566

Structural Information

Molecular Formula
C37H48O16
SMILES
CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@H]([C@]2(O[C@@H]([C@]([C@@]1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)[C@H]([C@H](C)CC3=CC=CC=C3)OC(=O)C)OC(=O)OC
InChI
InChI=1S/C37H48O16/c1-8-20(2)18-21(3)14-15-26(39)50-29-28(51-34(46)48-7)35(52-30(31(40)41)36(47,32(42)43)37(29,53-35)33(44)45)17-16-22(4)27(49-24(6)38)23(5)19-25-12-10-9-11-13-25/h9-15,20-21,23,27-30,47H,4,8,16-19H2,1-3,5-7H3,(H,40,41)(H,42,43)(H,44,45)/b15-14+/t20-,21+,23+,27+,28+,29+,30+,35-,36+,37-/m0/s1
InChIKey
JIFNYYBTAGNTED-GMSBFNSGSA-N
Compound name
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4-hydroxy-7-methoxycarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.29425 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.30153 234.3
[M+Na]+ 771.28347 234.0
[M-H]- 747.28697 239.8
[M+NH4]+ 766.32807 236.7
[M+K]+ 787.25741 225.6
[M+H-H2O]+ 731.29151 220.7
[M+HCOO]- 793.29245 238.6
[M+CH3COO]- 807.30810 281.0
[M+Na-2H]- 769.26892 259.8
[M]+ 748.29370 255.4
[M]- 748.29480 255.4
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.