CID 16728335

(2s)-n-[(1s)-1-(4-fluorobenzoyl)-4-guanidino-butyl]-5-guanidino-2-[[(1s)-1-(1-naphthyl)ethyl]amino]pentanamide

Structural Information

Molecular Formula
C30H39FN8O2
SMILES
C[C@@H](C1=CC=CC2=CC=CC=C21)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C30H39FN8O2/c1-19(23-10-4-8-20-7-2-3-9-24(20)23)38-26(12-6-18-37-30(34)35)28(41)39-25(11-5-17-36-29(32)33)27(40)21-13-15-22(31)16-14-21/h2-4,7-10,13-16,19,25-26,38H,5-6,11-12,17-18H2,1H3,(H,39,41)(H4,32,33,36)(H4,34,35,37)/t19-,25-,26-/m0/s1
InChIKey
MRBGOZSBJXWLTF-CNVLFFCLSA-N
Compound name
(2S)-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-fluorophenyl)-1-oxopentan-2-yl]-2-[[(1S)-1-naphthalen-1-ylethyl]amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

562.318 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.32528 233.6
[M+Na]+ 585.30722 229.5
[M-H]- 561.31072 238.0
[M+NH4]+ 580.35182 235.5
[M+K]+ 601.28116 228.3
[M+H-H2O]+ 545.31526 221.0
[M+HCOO]- 607.31620 253.7
[M+CH3COO]- 621.33185 281.2
[M+Na-2H]- 583.29267 229.1
[M]+ 562.31745 227.0
[M]- 562.31855 227.0
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.