CID 3061712

2-(3-(benzoyl(2-methoxyphenyl)amino)-1-oxopropoxy)-n,n,n-trimethylethanaminium iodide

Structural Information

Molecular Formula
C22H29N2O4
SMILES
C[N+](C)(C)CC[C@H](CC(=O)O)N(C1=CC=CC=C1OC)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C22H28N2O4/c1-24(2,3)15-14-18(16-21(25)26)23(19-12-8-9-13-20(19)28-4)22(27)17-10-6-5-7-11-17/h5-13,18H,14-16H2,1-4H3/p+1/t18-/m1/s1
InChIKey
ANPWKSIFPSDUDC-GOSISDBHSA-O
Compound name
[(3R)-3-(N-benzoyl-2-methoxyanilino)-4-carboxybutyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.21274 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.22002 193.5
[M+Na]+ 408.20196 195.2
[M-H]- 384.20546 200.6
[M+NH4]+ 403.24656 204.1
[M+K]+ 424.17590 188.6
[M+H-H2O]+ 368.21000 187.1
[M+HCOO]- 430.21094 213.7
[M+CH3COO]- 444.22659 221.6
[M+Na-2H]- 406.18741 196.7
[M]+ 385.21219 195.5
[M]- 385.21329 195.5
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.