CID 165366105

1,2-piperidinedicarboxylic acid, 5-[(phenylmethoxy)amino]-, 1-(1,1-dimethylethyl) 2-[(3ar,4r,7s,7as)-1,3,3a,4,7,7a-hexahydro-1,3-dioxo-4,7-methano-2h-isoindol-2-yl] ester, (2s,5r)-

Structural Information

Molecular Formula
C27H33N3O7
SMILES
CC(C)(C)OC(=O)N1C[C@@H](CC[C@H]1C(=O)ON2C(=O)[C@@H]3[C@@H]4C[C@H]([C@@H]3C2=O)C=C4)NOCC5=CC=CC=C5
InChI
InChI=1S/C27H33N3O7/c1-27(2,3)36-26(34)29-14-19(28-35-15-16-7-5-4-6-8-16)11-12-20(29)25(33)37-30-23(31)21-17-9-10-18(13-17)22(21)24(30)32/h4-10,17-22,28H,11-15H2,1-3H3/t17-,18+,19-,20+,21+,22-/m1/s1
InChIKey
KAKQYISTTHIZNO-NPQLIOMISA-N
Compound name
1-O-tert-butyl 2-O-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-5-(phenylmethoxyamino)piperidine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.23184 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.23912 219.4
[M+Na]+ 534.22106 220.9
[M-H]- 510.22456 226.5
[M+NH4]+ 529.26566 229.9
[M+K]+ 550.19500 219.3
[M+H-H2O]+ 494.22910 213.3
[M+HCOO]- 556.23004 230.0
[M+CH3COO]- 570.24569 244.4
[M+Na-2H]- 532.20651 213.6
[M]+ 511.23129 221.6
[M]- 511.23239 221.6
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.