CID 460624

(1s,3s,4s,5r,6r,7r)-1-[(4s,5r)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-4,7-dihydroxy-6-(3-phenylprop-2-enoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Structural Information

Molecular Formula
C34H36O14
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)C=CC4=CC=CC=C4)O)OC(=O)C
InChI
InChI=1S/C34H36O14/c1-19(25(45-21(3)35)20(2)18-23-12-8-5-9-13-23)16-17-32-26(37)27(46-24(36)15-14-22-10-6-4-7-11-22)34(48-32,31(42)43)33(44,30(40)41)28(47-32)29(38)39/h4-15,20,25-28,37,44H,1,16-18H2,2-3H3,(H,38,39)(H,40,41)(H,42,43)/t20-,25-,26-,27-,28-,32+,33-,34+/m1/s1
InChIKey
GNKJILGHSLDICZ-CHFXWISBSA-N
Compound name
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(3-phenylprop-2-enoyloxy)-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

668.2105 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.21778 228.4
[M+Na]+ 691.19972 230.5
[M-H]- 667.20322 232.3
[M+NH4]+ 686.24432 231.2
[M+K]+ 707.17366 223.3
[M+H-H2O]+ 651.20776 214.1
[M+HCOO]- 713.20870 233.2
[M+CH3COO]- 727.22435 263.8
[M+Na-2H]- 689.18517 250.8
[M]+ 668.20995 249.3
[M]- 668.21105 249.3
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.