CID 460638

Chembl89073

Structural Information

Molecular Formula
C27H32O15
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)OC)OC(=O)C
InChI
InChI=1S/C27H32O15/c1-13(17(39-15(3)28)14(2)12-16-8-6-5-7-9-16)10-11-25-19(40-24(36)38-4)18(29)27(42-25,23(34)35)26(37,22(32)33)20(41-25)21(30)31/h5-9,14,17-20,29,37H,1,10-12H2,2-4H3,(H,30,31)(H,32,33)(H,34,35)/t14-,17-,18-,19-,20-,25+,26-,27+/m1/s1
InChIKey
GKPUICHRLKJGEQ-MHYOEGMOSA-N
Compound name
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6-dihydroxy-7-methoxycarbonyloxy-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

596.17413 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.18141 210.7
[M+Na]+ 619.16335 211.2
[M-H]- 595.16685 213.2
[M+NH4]+ 614.20795 212.6
[M+K]+ 635.13729 205.4
[M+H-H2O]+ 579.17139 198.3
[M+HCOO]- 641.17233 215.0
[M+CH3COO]- 655.18798 250.6
[M+Na-2H]- 617.14880 233.0
[M]+ 596.17358 225.9
[M]- 596.17468 225.9
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.