CID 460622

Chembl315074

Structural Information

Molecular Formula
C38H46O14
SMILES
C[C@H](CC1=CC=CC=C1)[C@@H](C(=C)CC[C@@]23[C@@H]([C@H]([C@@](O2)([C@@]([C@H](O3)C(=O)O)(C(=O)O)O)C(=O)O)OC(=O)CCCCCCC4=CC=CC=C4)O)OC(=O)C
InChI
InChI=1S/C38H46O14/c1-23(29(49-25(3)39)24(2)22-27-17-11-7-12-18-27)20-21-36-30(41)31(50-28(40)19-13-5-4-8-14-26-15-9-6-10-16-26)38(52-36,35(46)47)37(48,34(44)45)32(51-36)33(42)43/h6-7,9-12,15-18,24,29-32,41,48H,1,4-5,8,13-14,19-22H2,2-3H3,(H,42,43)(H,44,45)(H,46,47)/t24-,29-,30-,31-,32-,36+,37-,38+/m1/s1
InChIKey
DZXNRBMUXIGTCI-NPMPBPQBSA-N
Compound name
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(7-phenylheptanoyloxy)-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

726.28876 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.29604 240.7
[M+Na]+ 749.27798 242.9
[M-H]- 725.28148 244.5
[M+NH4]+ 744.32258 243.5
[M+K]+ 765.25192 235.2
[M+H-H2O]+ 709.28602 226.1
[M+HCOO]- 771.28696 245.2
[M+CH3COO]- 785.30261 274.9
[M+Na-2H]- 747.26343 263.6
[M]+ 726.28821 261.8
[M]- 726.28931 261.8
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.