CID 49767990

Schembl6654957

Structural Information

Molecular Formula
C36H48N6O2
SMILES
CCCN(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)CC(C)C
InChI
InChI=1S/C36H48N6O2/c1-5-21-42(25-26(2)3)22-9-14-33(36(44)40-27(4)31-13-8-11-29-10-6-7-12-32(29)31)41-35(43)30-17-15-28(16-18-30)23-37-24-34-38-19-20-39-34/h6-8,10-13,15-20,26-27,33,37H,5,9,14,21-25H2,1-4H3,(H,38,39)(H,40,44)(H,41,43)/t27-,33-/m0/s1
InChIKey
ZSGGRPYJWBZCHF-CMVGPNDKSA-N
Compound name
4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-5-[2-methylpropyl(propyl)amino]-1-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

596.38385 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.39113 247.5
[M+Na]+ 619.37307 243.7
[M-H]- 595.37657 253.4
[M+NH4]+ 614.41767 247.6
[M+K]+ 635.34701 238.9
[M+H-H2O]+ 579.38111 234.5
[M+HCOO]- 641.38205 263.6
[M+CH3COO]- 655.39770 273.1
[M+Na-2H]- 617.35852 244.0
[M]+ 596.38330 249.0
[M]- 596.38440 249.0
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