CID 16728333

(2s)-2-amino-n-[(1s)-1-[1-(4-fluorobenzoyl)piperidine-4-carbonyl]-4-guanidino-butyl]-3-(2-naphthyl)propanamide

Structural Information

Molecular Formula
C31H37FN6O3
SMILES
C1CN(CCC1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC3=CC=CC=C3C=C2)N)C(=O)C4=CC=C(C=C4)F
InChI
InChI=1S/C31H37FN6O3/c32-25-11-9-23(10-12-25)30(41)38-16-13-22(14-17-38)28(39)27(6-3-15-36-31(34)35)37-29(40)26(33)19-20-7-8-21-4-1-2-5-24(21)18-20/h1-2,4-5,7-12,18,22,26-27H,3,6,13-17,19,33H2,(H,37,40)(H4,34,35,36)/t26-,27-/m0/s1
InChIKey
XVXMDVVISNRXOU-SVBPBHIXSA-N
Compound name
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-1-oxopentan-2-yl]-3-naphthalen-2-ylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.29114 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.29842 231.5
[M+Na]+ 583.28036 227.8
[M-H]- 559.28386 236.2
[M+NH4]+ 578.32496 231.9
[M+K]+ 599.25430 224.3
[M+H-H2O]+ 543.28840 218.6
[M+HCOO]- 605.28934 244.3
[M+CH3COO]- 619.30499 269.6
[M+Na-2H]- 581.26581 226.1
[M]+ 560.29059 222.5
[M]- 560.29169 222.5
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.