CID 11548845

4-fluoro-n-[(1s)-4-guanidino-1-[[[(1s)-4-guanidino-1-[[(1s)-1-(1-naphthyl)ethyl]carbamoyl]butyl]amino]methyl]butyl]benzamide

Structural Information

Molecular Formula
C31H42FN9O2
SMILES
C[C@@H](C1=CC=CC2=CC=CC=C21)NC(=O)[C@H](CCCN=C(N)N)NC[C@H](CCCN=C(N)N)NC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C31H42FN9O2/c1-20(25-11-4-8-21-7-2-3-10-26(21)25)40-29(43)27(12-6-18-38-31(35)36)39-19-24(9-5-17-37-30(33)34)41-28(42)22-13-15-23(32)16-14-22/h2-4,7-8,10-11,13-16,20,24,27,39H,5-6,9,12,17-19H2,1H3,(H,40,43)(H,41,42)(H4,33,34,37)(H4,35,36,38)/t20-,24-,27-/m0/s1
InChIKey
BPAFZTVUKPUITB-PPNCUWOSSA-N
Compound name
N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]amino]pentan-2-yl]-4-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

591.34454 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.35182 237.5
[M+Na]+ 614.33376 232.3
[M-H]- 590.33726 241.7
[M+NH4]+ 609.37836 238.1
[M+K]+ 630.30770 231.8
[M+H-H2O]+ 574.34180 224.6
[M+HCOO]- 636.34274 258.2
[M+CH3COO]- 650.35839 288.3
[M+Na-2H]- 612.31921 233.7
[M]+ 591.34399 230.7
[M]- 591.34509 230.7
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.