CID 460628

Chembl87405

Structural Information

Molecular Formula
C27H32O14
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)O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C27H32O14/c1-13(18(38-15(3)28)14(2)12-17-8-6-5-7-9-17)10-11-25-20(39-16(4)29)19(30)27(41-25,24(35)36)26(37,23(33)34)21(40-25)22(31)32/h5-9,14,18-21,30,37H,1,10-12H2,2-4H3,(H,31,32)(H,33,34)(H,35,36)/t14-,18-,19-,20-,21-,25+,26-,27+/m1/s1
InChIKey
VSUBJBBPSZZQOU-SQEWKZTKSA-N
Compound name
(1S,3S,4S,5R,6R,7R)-7-acetyloxy-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6-dihydroxy-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

580.1792 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.18648 209.2
[M+Na]+ 603.16842 210.1
[M-H]- 579.17192 211.8
[M+NH4]+ 598.21302 211.4
[M+K]+ 619.14236 204.2
[M+H-H2O]+ 563.17646 196.8
[M+HCOO]- 625.17740 213.8
[M+CH3COO]- 639.19305 248.8
[M+Na-2H]- 601.15387 231.9
[M]+ 580.17865 225.5
[M]- 580.17975 225.5
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.