CID 9875300

(2r)-5-(diaminomethylideneamino)-2-(3,3-dinaphthalen-1-ylpropanoylamino)-n-[(2s)-1-methoxy-3-phenylpropan-2-yl]pentanamide;2,2,2-trifluoroacetic acid

Structural Information

Molecular Formula
C39H43N5O3
SMILES
COC[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CC(C2=CC=CC3=CC=CC=C32)C4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C39H43N5O3/c1-47-26-30(24-27-12-3-2-4-13-27)43-38(46)36(22-11-23-42-39(40)41)44-37(45)25-35(33-20-9-16-28-14-5-7-18-31(28)33)34-21-10-17-29-15-6-8-19-32(29)34/h2-10,12-21,30,35-36H,11,22-26H2,1H3,(H,43,46)(H,44,45)(H4,40,41,42)/t30-,36+/m0/s1
InChIKey
HJIOANGPICTREZ-RYWJPUDZSA-N
Compound name
(2R)-5-(diaminomethylideneamino)-2-(3,3-dinaphthalen-1-ylpropanoylamino)-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

629.3366 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.34388 249.3
[M+Na]+ 652.32582 245.0
[M-H]- 628.32932 257.1
[M+NH4]+ 647.37042 248.7
[M+K]+ 668.29976 241.2
[M+H-H2O]+ 612.33386 235.8
[M+HCOO]- 674.33480 266.4
[M+CH3COO]- 688.35045 281.7
[M+Na-2H]- 650.31127 248.9
[M]+ 629.33605 248.0
[M]- 629.33715 248.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe