CID 49767983

Schembl6654211

Structural Information

Molecular Formula
C36H41N7O2
SMILES
CC1=C(N=CC=C1)CNCCC[C@@H](C(=O)N[C@@H](C)C2=CC=CC3=CC=CC=C32)NC(=O)C4=CC=C(C=C4)CNCC5=NC=CN5
InChI
InChI=1S/C36H41N7O2/c1-25-8-6-19-39-33(25)23-37-18-7-13-32(36(45)42-26(2)30-12-5-10-28-9-3-4-11-31(28)30)43-35(44)29-16-14-27(15-17-29)22-38-24-34-40-20-21-41-34/h3-6,8-12,14-17,19-21,26,32,37-38H,7,13,18,22-24H2,1-2H3,(H,40,41)(H,42,45)(H,43,44)/t26-,32-/m0/s1
InChIKey
SNCHYHRHSFNNPF-IEWVHIKDSA-N
Compound name
4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-5-[(3-methylpyridin-2-yl)methylamino]-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

603.33215 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.33943 238.6
[M+Na]+ 626.32137 236.9
[M-H]- 602.32487 245.8
[M+NH4]+ 621.36597 236.2
[M+K]+ 642.29531 229.6
[M+H-H2O]+ 586.32941 224.7
[M+HCOO]- 648.33035 254.9
[M+CH3COO]- 662.34600 240.9
[M+Na-2H]- 624.30682 239.8
[M]+ 603.33160 237.9
[M]- 603.33270 237.9
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