CID 3012900

Chembl508434

Structural Information

Molecular Formula
C48H74N6O4
SMILES
CCCCCCCCC[C@H]1C[C@H]2CC[C@@H]3[N+]2=C(N1)NC(=C3C(=O)OCC4=CC=C(C=C4)COC(=O)C5=C(NC6=[N+]7[C@H]5CC[C@@H]7C[C@@H](N6)CCCCCCCCC)C)C
InChI
InChI=1S/C48H72N6O4/c1-5-7-9-11-13-15-17-19-37-29-39-25-27-41-43(33(3)49-47(51-37)53(39)41)45(55)57-31-35-21-23-36(24-22-35)32-58-46(56)44-34(4)50-48-52-38(20-18-16-14-12-10-8-6-2)30-40-26-28-42(44)54(40)48/h21-24,37-42H,5-20,25-32H2,1-4H3,(H2,49,50,51,52,55,56)/p+2/t37-,38-,39+,40+,41-,42-/m0/s1
InChIKey
BTZZPXOPRONDIW-MRKFQJFNSA-P
Compound name
[4-[[(1R,4S,10S)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxymethyl]phenyl]methyl (1R,4S,10S)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

798.57715 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.58443 298.6
[M+Na]+ 821.56637 289.5
[M-H]- 797.56987 293.6
[M+NH4]+ 816.61097 288.5
[M+K]+ 837.54031 269.4
[M+H-H2O]+ 781.57441 288.8
[M+HCOO]- 843.57535 285.4
[M+CH3COO]- 857.59100 279.7
[M+Na-2H]- 819.55182 287.7
[M]+ 798.57660 293.4
[M]- 798.57770 293.4
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.