CID 49767982

Schembl6655131

Structural Information

Molecular Formula
C37H42N6O3
SMILES
C[C@@H](C1=CC=CC2=CC=CC=C21)NC(=O)[C@H](CCCNCC3=CC=CC=C3OC)NC(=O)C4=CC=C(C=C4)CNCC5=NC=CN5
InChI
InChI=1S/C37H42N6O3/c1-26(31-13-7-11-28-9-3-5-12-32(28)31)42-37(45)33(14-8-20-38-24-30-10-4-6-15-34(30)46-2)43-36(44)29-18-16-27(17-19-29)23-39-25-35-40-21-22-41-35/h3-7,9-13,15-19,21-22,26,33,38-39H,8,14,20,23-25H2,1-2H3,(H,40,41)(H,42,45)(H,43,44)/t26-,33-/m0/s1
InChIKey
PQRSTSYZZZNRPH-UBOZLPQGSA-N
Compound name
4-[(1H-imidazol-2-ylmethylamino)methyl]-N-[(2S)-5-[(2-methoxyphenyl)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

618.33185 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.33913 242.5
[M+Na]+ 641.32107 240.0
[M-H]- 617.32457 250.6
[M+NH4]+ 636.36567 240.6
[M+K]+ 657.29501 233.9
[M+H-H2O]+ 601.32911 228.8
[M+HCOO]- 663.33005 259.8
[M+CH3COO]- 677.34570 271.7
[M+Na-2H]- 639.30652 242.9
[M]+ 618.33130 242.7
[M]- 618.33240 242.7
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