CID 10393643

S-19528

Structural Information

Molecular Formula
C38H49N5O
SMILES
C1CCC(CC1)NC(=NC2CCCCC2)N(CC3=CC=C(C=C3)C4=CC=CC5=CC=CC=C54)C(=O)NC6CN7CCC6CC7
InChI
InChI=1S/C38H49N5O/c44-38(41-36-27-42-24-22-31(36)23-25-42)43(37(39-32-12-3-1-4-13-32)40-33-14-5-2-6-15-33)26-28-18-20-30(21-19-28)35-17-9-11-29-10-7-8-16-34(29)35/h7-11,16-21,31-33,36H,1-6,12-15,22-27H2,(H,39,40)(H,41,44)
InChIKey
PNYOQUZLCMAUQE-UHFFFAOYSA-N
Compound name
3-(1-azabicyclo[2.2.2]octan-3-yl)-1-(N,N'-dicyclohexylcarbamimidoyl)-1-[(4-naphthalen-1-ylphenyl)methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.39374 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.40102 208.3
[M+Na]+ 614.38296 197.5
[M-H]- 590.38646 211.7
[M+NH4]+ 609.42756 211.5
[M+K]+ 630.35690 192.8
[M+H-H2O]+ 574.39100 192.7
[M+HCOO]- 636.39194 209.5
[M+CH3COO]- 650.40759 207.5
[M+Na-2H]- 612.36841 212.0
[M]+ 591.39319 196.2
[M]- 591.39429 196.2
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

No patent data available for this compound.