CID 49767993

Schembl6652425

Structural Information

Molecular Formula
C35H46N6O3
SMILES
C[C@@H](C1=CC=CC2=CC=CC=C21)NC(=O)[C@H](CCCN(CCO)CC(C)C)NC(=O)C3=CC=C(C=C3)CNCC4=NC=CN4
InChI
InChI=1S/C35H46N6O3/c1-25(2)24-41(20-21-42)19-7-12-32(35(44)39-26(3)30-11-6-9-28-8-4-5-10-31(28)30)40-34(43)29-15-13-27(14-16-29)22-36-23-33-37-17-18-38-33/h4-6,8-11,13-18,25-26,32,36,42H,7,12,19-24H2,1-3H3,(H,37,38)(H,39,44)(H,40,43)/t26-,32-/m0/s1
InChIKey
KDAFLDAHOMUCPC-IEWVHIKDSA-N
Compound name
N-[(2S)-5-[2-hydroxyethyl(2-methylpropyl)amino]-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

598.36316 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.37044 243.7
[M+Na]+ 621.35238 239.6
[M-H]- 597.35588 248.6
[M+NH4]+ 616.39698 242.9
[M+K]+ 637.32632 235.3
[M+H-H2O]+ 581.36042 231.1
[M+HCOO]- 643.36136 258.9
[M+CH3COO]- 657.37701 270.6
[M+Na-2H]- 619.33783 240.8
[M]+ 598.36261 244.5
[M]- 598.36371 244.5
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