CID 23586040

[phenylalaninyl-prolinyl]-[2-(pyridin-4-ylamino)-ethyl]-amine

Structural Information

Molecular Formula
C21H27N5O2
SMILES
C1C[C@H](N(C1)C(=O)[C@@H](CC2=CC=CC=C2)N)C(=O)NCCNC3=CC=NC=C3
InChI
InChI=1S/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/t18-,19+/m1/s1
InChIKey
GEIDRYBJURDUSW-MOPGFXCFSA-N
Compound name
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.21646 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.22374 189.9
[M+Na]+ 404.20568 190.2
[M-H]- 380.20918 195.3
[M+NH4]+ 399.25028 198.2
[M+K]+ 420.17962 185.9
[M+H-H2O]+ 364.21372 178.5
[M+HCOO]- 426.21466 208.9
[M+CH3COO]- 440.23031 224.4
[M+Na-2H]- 402.19113 189.4
[M]+ 381.21591 184.6
[M]- 381.21701 184.6
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.