CID 16728332

(4-fluorophenyl) (2s)-2-[[(2s)-2-[[(2s)-2-amino-3-(2-naphthyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoate

Structural Information

Molecular Formula
C31H40FN9O4
SMILES
C1=CC=C2C=C(C=CC2=C1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)OC3=CC=C(C=C3)F)N
InChI
InChI=1S/C31H40FN9O4/c32-22-11-13-23(14-12-22)45-29(44)26(8-4-16-39-31(36)37)41-28(43)25(7-3-15-38-30(34)35)40-27(42)24(33)18-19-9-10-20-5-1-2-6-21(20)17-19/h1-2,5-6,9-14,17,24-26H,3-4,7-8,15-16,18,33H2,(H,40,42)(H,41,43)(H4,34,35,38)(H4,36,37,39)/t24-,25-,26-/m0/s1
InChIKey
IWMBFGDENQMHEV-GSDHBNRESA-N
Compound name
(4-fluorophenyl) (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

621.3187 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.32598 248.8
[M+Na]+ 644.30792 251.7
[M-H]- 620.31142 249.8
[M+NH4]+ 639.35252 252.6
[M+K]+ 660.28186 250.9
[M+H-H2O]+ 604.31596 228.8
[M+HCOO]- 666.31690 253.6
[M+CH3COO]- 680.33255 292.3
[M+Na-2H]- 642.29337 286.8
[M]+ 621.31815 292.7
[M]- 621.31925 292.7
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.