CID 6474277

Chembl314850

Structural Information

Molecular Formula
C37H48O15
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)C
InChI
InChI=1S/C37H48O15/c1-8-20(2)18-21(3)14-15-27(40)50-30-29(49-25(7)39)35(51-31(32(41)42)36(47,33(43)44)37(30,52-35)34(45)46)17-16-22(4)28(48-24(6)38)23(5)19-26-12-10-9-11-13-26/h9-15,20-21,23,28-31,47H,4,8,16-19H2,1-3,5-7H3,(H,41,42)(H,43,44)(H,45,46)/b15-14+/t20-,21+,23+,28+,29+,30+,31+,35-,36+,37-/m0/s1
InChIKey
BLLBSNJKVCZQHN-AJPRYCMWSA-N
Compound name
(1S,3S,4S,5R,6R,7R)-7-acetyloxy-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4-hydroxy-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

732.2993 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.30658 232.8
[M+Na]+ 755.28852 233.0
[M-H]- 731.29202 238.4
[M+NH4]+ 750.33312 235.5
[M+K]+ 771.26246 224.5
[M+H-H2O]+ 715.29656 219.2
[M+HCOO]- 777.29750 237.4
[M+CH3COO]- 791.31315 279.4
[M+Na-2H]- 753.27397 258.7
[M]+ 732.29875 255.1
[M]- 732.29985 255.1
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.