CID 70687308

Chembl2107759

Structural Information

Molecular Formula
C45H56O16
SMILES
CCC(=O)O[C@H]1C[C@@H]2[C@@](CO2)(C3[C@@]1(C(=O)[C@@H](C4=C([C@H](C[C@@]([C@H]3OC(=O)C5=CC=CC=C5)(C4(C)C)O)OC(=O)[C@@H]([C@@H](CC(=O)OC(C)(C)C)C6=CC=CO6)O)C)O)C)OC(=O)C
InChI
InChI=1S/C45H56O16/c1-10-31(47)58-29-20-30-44(22-56-30,60-24(3)46)36-38(59-39(52)25-15-12-11-13-16-25)45(54)21-28(23(2)33(42(45,7)8)35(50)37(51)43(29,36)9)57-40(53)34(49)26(27-17-14-18-55-27)19-32(48)61-41(4,5)6/h11-18,26,28-30,34-36,38,49-50,54H,10,19-22H2,1-9H3/t26-,28-,29-,30+,34+,35+,36?,38-,43+,44-,45+/m0/s1
InChIKey
GJQWFXNJAXOCBV-XVGNUGADSA-N
Compound name
1-O-[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2R,3R)-3-(furan-2-yl)-2-hydroxypentanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

852.3568 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.36408 273.8
[M+Na]+ 875.34602 275.4
[M-H]- 851.34952 275.8
[M+NH4]+ 870.39062 275.2
[M+K]+ 891.31996 270.3
[M+H-H2O]+ 835.35406 267.9
[M+HCOO]- 897.35500 276.1
[M+CH3COO]- 911.37065 277.9
[M+Na-2H]- 873.33147 284.6
[M]+ 852.35625 281.8
[M]- 852.35735 281.8
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.