CID 118753083

Chembl3526616

Structural Information

Molecular Formula
C22H30N2O9
SMILES
CCN(CC)C(=O)C1(CC1CNC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CC=CC=C3
InChI
InChI=1S/C22H30N2O9/c1-3-24(4-2)20(30)22(12-8-6-5-7-9-12)10-13(22)11-23-21(31)33-19-16(27)14(25)15(26)17(32-19)18(28)29/h5-9,13-17,19,25-27H,3-4,10-11H2,1-2H3,(H,23,31)(H,28,29)/t13?,14-,15-,16+,17-,19-,22?/m0/s1
InChIKey
CJQUAXXSVBPRHH-DWSCHDSASA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[2-(diethylcarbamoyl)-2-phenylcyclopropyl]methylcarbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

466.19513 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.20241 198.1
[M+Na]+ 489.18435 201.1
[M-H]- 465.18785 204.3
[M+NH4]+ 484.22895 199.7
[M+K]+ 505.15829 200.9
[M+H-H2O]+ 449.19239 192.1
[M+HCOO]- 511.19333 210.3
[M+CH3COO]- 525.20898 236.4
[M+Na-2H]- 487.16980 195.9
[M]+ 466.19458 202.5
[M]- 466.19568 202.5
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.