CID 460631

Chembl316436

Structural Information

Molecular Formula
C33H42O15
SMILES
CCCC(=O)O[C@@H]1[C@H]([C@@]2([C@@]([C@H](O[C@]1(O2)CCC(=C)[C@H]([C@H](C)CC3=CC=CC=C3)OC(=O)C)C(=O)O)(C(=O)O)O)C(=O)O)OC(=O)CCC
InChI
InChI=1S/C33H42O15/c1-6-11-22(35)45-25-26(46-23(36)12-7-2)33(30(41)42)32(43,29(39)40)27(28(37)38)47-31(25,48-33)16-15-18(3)24(44-20(5)34)19(4)17-21-13-9-8-10-14-21/h8-10,13-14,19,24-27,43H,3,6-7,11-12,15-17H2,1-2,4-5H3,(H,37,38)(H,39,40)(H,41,42)/t19-,24-,25-,26-,27-,31+,32-,33+/m1/s1
InChIKey
SVFVLTOWILALBP-VHGNZEIKSA-N
Compound name
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6,7-di(butanoyloxy)-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

678.2524 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.25968 224.7
[M+Na]+ 701.24162 225.2
[M-H]- 677.24512 228.5
[M+NH4]+ 696.28622 226.9
[M+K]+ 717.21556 217.6
[M+H-H2O]+ 661.24966 211.8
[M+HCOO]- 723.25060 229.0
[M+CH3COO]- 737.26625 268.3
[M+Na-2H]- 699.22707 248.5
[M]+ 678.25185 242.6
[M]- 678.25295 242.6
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.