CID 5278244

Chembl18987

Structural Information

Molecular Formula
C19H29N3O3
SMILES
CC(C)N(C(C)C)C(=O)N1C[C@@H]([C@@H](C1)NCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C19H29N3O3/c1-13(2)22(14(3)4)19(25)21-11-16(18(23)24)17(12-21)20-10-15-8-6-5-7-9-15/h5-9,13-14,16-17,20H,10-12H2,1-4H3,(H,23,24)/t16-,17+/m0/s1
InChIKey
PDQVCSLJMQPOPB-DLBZAZTESA-N
Compound name
(3S,4S)-4-(benzylamino)-1-[di(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.2209 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.22818 186.6
[M+Na]+ 370.21012 187.9
[M-H]- 346.21362 191.1
[M+NH4]+ 365.25472 199.0
[M+K]+ 386.18406 186.8
[M+H-H2O]+ 330.21816 178.1
[M+HCOO]- 392.21910 204.0
[M+CH3COO]- 406.23475 220.3
[M+Na-2H]- 368.19557 181.6
[M]+ 347.22035 184.9
[M]- 347.22145 184.9
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.