CID 5743106

Chembl509377

Structural Information

Molecular Formula
C37H64N6O2
SMILES
CCCCCCCCC[C@@H]1C[C@@H]2CCC3=C([C@H](NC(=[N+]23)N1)C)C(=O)O[C@H](C)CCCCC[C@@H]4C[C@@H]5CC[C@H]6[N+]5=C(N4)N[C@H](C6)C
InChI
InChI=1S/C37H62N6O2/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/h25-32H,5-24H2,1-4H3,(H2,38,39,40,41)/p+2/t25-,26+,27+,28+,29+,30+,31-,32-/m0/s1
InChIKey
QTRYYEPDCUUIGB-DUGMTFKVSA-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,6R,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-4,8(12)-diene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

624.5091 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.51638 260.9
[M+Na]+ 647.49832 254.7
[M-H]- 623.50182 253.4
[M+NH4]+ 642.54292 258.6
[M+K]+ 663.47226 234.8
[M+H-H2O]+ 607.50636 253.5
[M+HCOO]- 669.50730 249.0
[M+CH3COO]- 683.52295 250.4
[M+Na-2H]- 645.48377 252.2
[M]+ 624.50855 251.8
[M]- 624.50965 251.8
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.