CID 24847403

N-865

Structural Information

Molecular Formula
C37H46NO3
SMILES
CCCCCCCCC1=CC=C(C=C1)C[N+]2([C@@H]3CC[C@H]2CC(C3)OC(=O)C4C5=CC=CC=C5OC6=CC=CC=C46)C
InChI
InChI=1S/C37H46NO3/c1-3-4-5-6-7-8-13-27-18-20-28(21-19-27)26-38(2)29-22-23-30(38)25-31(24-29)40-37(39)36-32-14-9-11-16-34(32)41-35-17-12-10-15-33(35)36/h9-12,14-21,29-31,36H,3-8,13,22-26H2,1-2H3/q+1/t29-,30+,31?,38?
InChIKey
WNKLKQPBPGYMCD-MHAINUGGSA-N
Compound name
[(1S,5R)-8-methyl-8-[(4-octylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 9H-xanthene-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.3478 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.35508 246.9
[M+Na]+ 575.33702 247.4
[M-H]- 551.34052 253.6
[M+NH4]+ 570.38162 254.3
[M+K]+ 591.31096 234.6
[M+H-H2O]+ 535.34506 235.5
[M+HCOO]- 597.34600 252.7
[M+CH3COO]- 611.36165 248.0
[M+Na-2H]- 573.32247 244.3
[M]+ 552.34725 245.5
[M]- 552.34835 245.5
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.