CID 444238

2-[n'-(4-amino-butyl)-hydrazinocarbonyl]-pyrrolidine-1-carboxylic acid benzyl ester

Structural Information

Molecular Formula
C17H26N4O3
SMILES
C1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)C(=O)NNCCCCN
InChI
InChI=1S/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/t15-/m0/s1
InChIKey
MOCIXHUQBOUBAK-HNNXBMFYSA-N
Compound name
benzyl (2S)-2-[(4-aminobutylamino)carbamoyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.2005 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.20778 178.9
[M+Na]+ 357.18972 180.0
[M-H]- 333.19322 182.5
[M+NH4]+ 352.23432 191.1
[M+K]+ 373.16366 177.4
[M+H-H2O]+ 317.19776 169.2
[M+HCOO]- 379.19870 200.4
[M+CH3COO]- 393.21435 214.4
[M+Na-2H]- 355.17517 178.8
[M]+ 334.19995 176.0
[M]- 334.20105 176.0
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.