CID 49767991

Schembl6652093

Structural Information

Molecular Formula
C36H46N6O2
SMILES
C[C@@H](C1=CC=CC2=CC=CC=C21)NC(=O)[C@H](CCCN(C)C3CCCCC3)NC(=O)C4=CC=C(C=C4)CNCC5=NC=CN5
InChI
InChI=1S/C36H46N6O2/c1-26(31-15-8-11-28-10-6-7-14-32(28)31)40-36(44)33(16-9-23-42(2)30-12-4-3-5-13-30)41-35(43)29-19-17-27(18-20-29)24-37-25-34-38-21-22-39-34/h6-8,10-11,14-15,17-22,26,30,33,37H,3-5,9,12-13,16,23-25H2,1-2H3,(H,38,39)(H,40,44)(H,41,43)/t26-,33-/m0/s1
InChIKey
KMSLGACWBBKXPS-UBOZLPQGSA-N
Compound name
N-[(2S)-5-[cyclohexyl(methyl)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

594.3682 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.37548 237.0
[M+Na]+ 617.35742 231.7
[M-H]- 593.36092 244.9
[M+NH4]+ 612.40202 236.3
[M+K]+ 633.33136 226.4
[M+H-H2O]+ 577.36546 223.4
[M+HCOO]- 639.36640 251.0
[M+CH3COO]- 653.38205 269.7
[M+Na-2H]- 615.34287 234.7
[M]+ 594.36765 232.4
[M]- 594.36875 232.4
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