CID 24891

10066-73-6

Structural Information

Molecular Formula
C30H44N2O4
SMILES
C[N+](C)(C)CCCOC(=O)C1C(C(C1C2=CC=CC=C2)C(=O)OCCC[N+](C)(C)C)C3=CC=CC=C3
InChI
InChI=1S/C30H44N2O4/c1-31(2,3)19-13-21-35-29(33)27-25(23-15-9-7-10-16-23)28(26(27)24-17-11-8-12-18-24)30(34)36-22-14-20-32(4,5)6/h7-12,15-18,25-28H,13-14,19-22H2,1-6H3/q+2
InChIKey
NGXNHMWACWZLAJ-UHFFFAOYSA-N
Compound name
3-[2,4-diphenyl-3-[3-(trimethylazaniumyl)propoxycarbonyl]cyclobutanecarbonyl]oxypropyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.3301 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.33738 226.7
[M+Na]+ 519.31932 225.3
[M-H]- 495.32282 236.5
[M+NH4]+ 514.36392 227.3
[M+K]+ 535.29326 215.8
[M+H-H2O]+ 479.32736 215.2
[M+HCOO]- 541.32830 242.7
[M+CH3COO]- 555.34395 240.8
[M+Na-2H]- 517.30477 229.8
[M]+ 496.32955 237.4
[M]- 496.33065 237.4
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.