CID 49767984

Schembl6653628

Structural Information

Molecular Formula
C38H44N6O2
SMILES
CCC1=CC=CC=C1CNCCC[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/C38H44N6O2/c1-3-29-10-4-5-12-32(29)25-39-21-9-16-35(38(46)43-27(2)33-15-8-13-30-11-6-7-14-34(30)33)44-37(45)31-19-17-28(18-20-31)24-40-26-36-41-22-23-42-36/h4-8,10-15,17-20,22-23,27,35,39-40H,3,9,16,21,24-26H2,1-2H3,(H,41,42)(H,43,46)(H,44,45)/t27-,35-/m0/s1
InChIKey
KALDIGCZENDOIL-UXCMTWRGSA-N
Compound name
N-[(2S)-5-[(2-ethylphenyl)methylamino]-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

616.3526 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.35988 244.7
[M+Na]+ 639.34182 242.1
[M-H]- 615.34532 252.6
[M+NH4]+ 634.38642 243.0
[M+K]+ 655.31576 234.9
[M+H-H2O]+ 599.34986 231.0
[M+HCOO]- 661.35080 261.6
[M+CH3COO]- 675.36645 272.3
[M+Na-2H]- 637.32727 244.3
[M]+ 616.35205 244.0
[M]- 616.35315 244.0
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