CID 19134

Anethocurarium diiodide

Structural Information

Molecular Formula
C27H44N2O2
SMILES
CC(C)C(CC1=CC=C(C=C1)OCC[N+](C)(C)C)C2=CC=C(C=C2)OCC[N+](C)(C)C
InChI
InChI=1S/C27H44N2O2/c1-22(2)27(24-11-15-26(16-12-24)31-20-18-29(6,7)8)21-23-9-13-25(14-10-23)30-19-17-28(3,4)5/h9-16,22,27H,17-21H2,1-8H3/q+2
InChIKey
UDIQOEWFFBBWBN-UHFFFAOYSA-N
Compound name
trimethyl-[2-[4-[3-methyl-1-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]butan-2-yl]phenoxy]ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.34027 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.34755 210.4
[M+Na]+ 451.32949 211.6
[M-H]- 427.33299 218.3
[M+NH4]+ 446.37409 220.6
[M+K]+ 467.30343 198.4
[M+H-H2O]+ 411.33753 206.3
[M+HCOO]- 473.33847 229.0
[M+CH3COO]- 487.35412 231.0
[M+Na-2H]- 449.31494 216.1
[M]+ 428.33972 213.9
[M]- 428.34082 213.9
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.