CID 20290

Truxicurium iodide

Structural Information

Molecular Formula
C34H52N2O4
SMILES
CC[N+](C)(CC)CCCOC(=O)C1C(C(C1C2=CC=CC=C2)C(=O)OCCC[N+](C)(CC)CC)C3=CC=CC=C3
InChI
InChI=1S/C34H52N2O4/c1-7-35(5,8-2)23-17-25-39-33(37)31-29(27-19-13-11-14-20-27)32(30(31)28-21-15-12-16-22-28)34(38)40-26-18-24-36(6,9-3)10-4/h11-16,19-22,29-32H,7-10,17-18,23-26H2,1-6H3/q+2
InChIKey
AXCRPLDEOCHBJD-UHFFFAOYSA-N
Compound name
3-[3-[3-[diethyl(methyl)azaniumyl]propoxycarbonyl]-2,4-diphenylcyclobutanecarbonyl]oxypropyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

552.3927 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.39998 242.5
[M+Na]+ 575.38192 250.2
[M+NH4]+ 570.42652 244.9
[M+K]+ 591.35586 245.4
[M-H]- 551.38542 247.4
[M+Na-2H]- 573.36737 246.4
[M]+ 552.39215 244.5
[M]- 552.39325 244.5
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

patents stripe