CID 49767989

Schembl6653967

Structural Information

Molecular Formula
C35H46N6O2
SMILES
CCCN(CCC)CCC[C@@H](C(=O)N[C@@H](C)C1=CC=CC2=CC=CC=C21)NC(=O)C3=CC=C(C=C3)CNCC4=NC=CN4
InChI
InChI=1S/C35H46N6O2/c1-4-21-41(22-5-2)23-9-14-32(35(43)39-26(3)30-13-8-11-28-10-6-7-12-31(28)30)40-34(42)29-17-15-27(16-18-29)24-36-25-33-37-19-20-38-33/h6-8,10-13,15-20,26,32,36H,4-5,9,14,21-25H2,1-3H3,(H,37,38)(H,39,43)(H,40,42)/t26-,32-/m0/s1
InChIKey
STZDGVHURFCYEX-IEWVHIKDSA-N
Compound name
N-[(2S)-5-(dipropylamino)-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

582.3682 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.37548 243.0
[M+Na]+ 605.35742 240.0
[M-H]- 581.36092 249.0
[M+NH4]+ 600.40202 243.7
[M+K]+ 621.33136 234.5
[M+H-H2O]+ 565.36546 229.8
[M+HCOO]- 627.36640 260.4
[M+CH3COO]- 641.38205 269.6
[M+Na-2H]- 603.34287 241.0
[M]+ 582.36765 244.7
[M]- 582.36875 244.7
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