CID 11660571

(2s,4r)-4-{[(benzyloxy)carbonyl]amino}-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C18H24N2O6
SMILES
CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H24N2O6/c1-18(2,3)26-17(24)20-10-13(9-14(20)15(21)22)19-16(23)25-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,23)(H,21,22)/t13-,14+/m1/s1
InChIKey
KFRRDHBQRJQRRO-KGLIPLIRSA-N
Compound name
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

364.16342 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.170696 184.5
[M+Na]+ 387.152638 187.6
[M-H]- 363.156144 188.1
[M+NH4]+ 382.197243 196.0
[M+K]+ 403.126578 186.7
[M+H-H2O]+ 347.160680 177.0
[M+HCOO]- 409.161621 201.0
[M+CH3COO]- 423.177271 212.1
[M+Na-2H]- 385.138086 183.2
[M]+ 364.16287142 185.4
[M]- 364.16396858 185.4
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

patents stripe