CID 52153

73680-84-9

Structural Information

Molecular Formula
C21H37N3O4
SMILES
CC[N+](C)(CC)CCOC(=O)C1=C(C=C(C=C1)NC(=O)C[N+](C)(CC)CC)O
InChI
InChI=1S/C21H35N3O4/c1-7-23(5,8-2)13-14-28-21(27)18-12-11-17(15-19(18)25)22-20(26)16-24(6,9-3)10-4/h11-12,15H,7-10,13-14,16H2,1-6H3/p+2
InChIKey
BITIGXRSKKDQAE-UHFFFAOYSA-P
Compound name
2-[4-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-2-hydroxybenzoyl]oxyethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.2784 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.28568 192.9
[M+Na]+ 418.26762 195.0
[M-H]- 394.27112 197.2
[M+NH4]+ 413.31222 223.1
[M+K]+ 434.24156 182.9
[M+H-H2O]+ 378.27566 190.8
[M+HCOO]- 440.27660 240.2
[M+CH3COO]- 454.29225 220.0
[M+Na-2H]- 416.25307 200.5
[M]+ 395.27785 195.5
[M]- 395.27895 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.