CID 16728336

Benzamide, n-[[4-[(2s)-5-[(aminoiminomethyl)amino]-2-[[(1r)-1-(1-naphthalenyl)ethyl]amino]-1-oxopentyl]phenyl]methyl]-4-(trifluoromethyl)-

Structural Information

Molecular Formula
C33H34F3N5O2
SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)N[C@@H](CCCN=C(N)N)C(=O)C3=CC=C(C=C3)CNC(=O)C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C33H34F3N5O2/c1-21(27-9-4-7-23-6-2-3-8-28(23)27)41-29(10-5-19-39-32(37)38)30(42)24-13-11-22(12-14-24)20-40-31(43)25-15-17-26(18-16-25)33(34,35)36/h2-4,6-9,11-18,21,29,41H,5,10,19-20H2,1H3,(H,40,43)(H4,37,38,39)/t21-,29+/m1/s1
InChIKey
PXBVXOJQLPXFGS-PBBNMVCDSA-N
Compound name
N-[[4-[(2S)-5-(diaminomethylideneamino)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]pentanoyl]phenyl]methyl]-4-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

589.2665 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.27378 240.4
[M+Na]+ 612.25572 239.4
[M-H]- 588.25922 244.9
[M+NH4]+ 607.30032 241.5
[M+K]+ 628.22966 234.3
[M+H-H2O]+ 572.26376 226.0
[M+HCOO]- 634.26470 255.2
[M+CH3COO]- 648.28035 274.2
[M+Na-2H]- 610.24117 237.7
[M]+ 589.26595 233.8
[M]- 589.26705 233.8
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.