CID 154699975

Ns00117691

Structural Information

Molecular Formula
C27H28ClNO11
SMILES
CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C27H28ClNO11/c1-29-7-6-12(16(32)10-29)19-18(39-27-23(35)21(33)22(34)25(40-27)26(36)37)9-15(31)20-14(30)8-17(38-24(19)20)11-4-2-3-5-13(11)28/h2-5,8-9,12,16,21-23,25,27,31-35H,6-7,10H2,1H3,(H,36,37)/t12-,16+,21-,22-,23+,25-,27?/m0/s1
InChIKey
SYNNBRRQNWDVQW-CAZZKBMBSA-N
Compound name
(2S,3S,4S,5R)-6-[2-(2-chlorophenyl)-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.1351 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.14238 231.8
[M+Na]+ 600.12432 236.4
[M-H]- 576.12782 238.2
[M+NH4]+ 595.16892 228.9
[M+K]+ 616.09826 236.3
[M+H-H2O]+ 560.13236 221.7
[M+HCOO]- 622.13330 229.3
[M+CH3COO]- 636.14895 250.6
[M+Na-2H]- 598.10977 226.0
[M]+ 577.13455 233.4
[M]- 577.13565 233.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.