CID 49767985

Schembl6654017

Structural Information

Molecular Formula
C35H44N6O2
SMILES
C[C@@H](C1=CC=CC2=CC=CC=C21)NC(=O)[C@H](CCCNC3CCCCC3)NC(=O)C4=CC=C(C=C4)CNCC5=NC=CN5
InChI
InChI=1S/C35H44N6O2/c1-25(30-14-7-10-27-9-5-6-13-31(27)30)40-35(43)32(15-8-20-37-29-11-3-2-4-12-29)41-34(42)28-18-16-26(17-19-28)23-36-24-33-38-21-22-39-33/h5-7,9-10,13-14,16-19,21-22,25,29,32,36-37H,2-4,8,11-12,15,20,23-24H2,1H3,(H,38,39)(H,40,43)(H,41,42)/t25-,32-/m0/s1
InChIKey
LXCVGSQOOMKTGU-UKJJDJLKSA-N
Compound name
N-[(2S)-5-(cyclohexylamino)-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

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.35988 230.7
[M+Na]+ 603.34182 225.9
[M-H]- 579.34532 237.5
[M+NH4]+ 598.38642 230.1
[M+K]+ 619.31576 219.4
[M+H-H2O]+ 563.34986 217.4
[M+HCOO]- 625.35080 244.7
[M+CH3COO]- 639.36645 232.4
[M+Na-2H]- 601.32727 229.8
[M]+ 580.35205 224.7
[M]- 580.35315 224.7
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