CID 483987

L-842997

Structural Information

Molecular Formula
C34H36N8O4
SMILES
COC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(=O)CCCC1=NN(C(=C1)C2=CC3=CC=CC=C3C=N2)C4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C34H36N8O4/c1-46-34(45)39-28(13-7-17-37-33(35)36)32(44)40-31(43)14-6-12-26-20-30(29-19-24-10-4-5-11-25(24)21-38-29)42(41-26)27-16-15-22-8-2-3-9-23(22)18-27/h2-5,8-11,15-16,18-21,28H,6-7,12-14,17H2,1H3,(H,39,45)(H4,35,36,37)(H,40,43,44)/t28-/m0/s1
InChIKey
JMKKDLYRAKUYHW-NDEPHWFRSA-N
Compound name
methyl N-[(2S)-5-(diaminomethylideneamino)-1-[4-(5-isoquinolin-3-yl-1-naphthalen-2-ylpyrazol-3-yl)butanoylamino]-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

620.28595 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.29323 241.3
[M+Na]+ 643.27517 241.1
[M-H]- 619.27867 248.9
[M+NH4]+ 638.31977 240.1
[M+K]+ 659.24911 237.2
[M+H-H2O]+ 603.28321 228.2
[M+HCOO]- 665.28415 259.1
[M+CH3COO]- 679.29980 277.7
[M+Na-2H]- 641.26062 242.6
[M]+ 620.28540 243.3
[M]- 620.28650 243.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.