CID 49767992

Schembl6655134

Structural Information

Molecular Formula
C35H44N6O2
SMILES
C[C@@H](C1=CC=CC2=CC=CC=C21)NC(=O)[C@H](CCCN3CCCCCC3)NC(=O)C4=CC=C(C=C4)CNCC5=NC=CN5
InChI
InChI=1S/C35H44N6O2/c1-26(30-13-8-11-28-10-4-5-12-31(28)30)39-35(43)32(14-9-23-41-21-6-2-3-7-22-41)40-34(42)29-17-15-27(16-18-29)24-36-25-33-37-19-20-38-33/h4-5,8,10-13,15-20,26,32,36H,2-3,6-7,9,14,21-25H2,1H3,(H,37,38)(H,39,43)(H,40,42)/t26-,32-/m0/s1
InChIKey
MYWQPTUHEBYMBA-IEWVHIKDSA-N
Compound name
N-[(2S)-5-(azepan-1-yl)-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

580.3526 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.35988 239.7
[M+Na]+ 603.34182 236.3
[M-H]- 579.34532 247.1
[M+NH4]+ 598.38642 238.6
[M+K]+ 619.31576 234.5
[M+H-H2O]+ 563.34986 226.1
[M+HCOO]- 625.35080 251.4
[M+CH3COO]- 639.36645 241.2
[M+Na-2H]- 601.32727 237.1
[M]+ 580.35205 232.4
[M]- 580.35315 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