CID 5743108

Chembl504889

Structural Information

Molecular Formula
C37H66N6O2
SMILES
CCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3[N+]2=C(N1)N[C@@H]([C@H]3C(=O)O[C@H](C)CCCCC[C@@H]4C[C@@H]5CC[C@H]6[N+]5=C(N4)N[C@H](C6)C)C
InChI
InChI=1S/C37H64N6O2/c1-5-6-7-8-9-10-13-16-29-24-32-20-21-33-34(27(4)39-37(41-29)43(32)33)35(44)45-26(3)15-12-11-14-17-28-23-31-19-18-30-22-25(2)38-36(40-28)42(30)31/h25-34H,5-24H2,1-4H3,(H2,38,39,40,41)/p+2/t25-,26+,27+,28+,29+,30+,31-,32-,33-,34+/m0/s1
InChIKey
KWJJRAHPLKTJTI-ONCCKNAASA-P
Compound name
[(2R)-7-[(1R,4S,6R,10S)-10-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-en-6-yl]heptan-2-yl] (1S,4S,5R,6R,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.5247 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.53198 261.4
[M+Na]+ 649.51392 254.4
[M-H]- 625.51742 253.4
[M+NH4]+ 644.55852 259.0
[M+K]+ 665.48786 234.7
[M+H-H2O]+ 609.52196 254.0
[M+HCOO]- 671.52290 248.1
[M+CH3COO]- 685.53855 250.8
[M+Na-2H]- 647.49937 251.8
[M]+ 626.52415 250.9
[M]- 626.52525 250.9
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.