CID 169502251

Meta-o-dealkylated lactam-glucuronide

Structural Information

Molecular Formula
C21H25F3N2O10
SMILES
C1CC(NC(=O)C1)CNC(=O)C2=C(C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OCC(F)(F)F
InChI
InChI=1S/C21H25F3N2O10/c22-21(23,24)8-34-12-5-4-10(35-20-16(30)14(28)15(29)17(36-20)19(32)33)6-11(12)18(31)25-7-9-2-1-3-13(27)26-9/h4-6,9,14-17,20,28-30H,1-3,7-8H2,(H,25,31)(H,26,27)(H,32,33)/t9?,14-,15-,16+,17-,20+/m0/s1
InChIKey
YTKPDRAZWUMWAB-VHHJDAJTSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(6-oxopiperidin-2-yl)methylcarbamoyl]-4-(2,2,2-trifluoroethoxy)phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

522.1461 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.15338 213.3
[M+Na]+ 545.13532 214.0
[M-H]- 521.13882 210.7
[M+NH4]+ 540.17992 211.8
[M+K]+ 561.10926 213.1
[M+H-H2O]+ 505.14336 201.9
[M+HCOO]- 567.14430 214.6
[M+CH3COO]- 581.15995 238.3
[M+Na-2H]- 543.12077 208.1
[M]+ 522.14555 205.5
[M]- 522.14665 205.5
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.