CID 3072619

Carbanilic acid, o-(pentyloxy)-, 2-propoxy-1-(1-pyrrolidinylmethyl)ethyl ester, oxalate

Structural Information

Molecular Formula
C22H36N2O4
SMILES
CCCCCOC1=CC=CC=C1NC(=O)OC(CN2CCCC2)COCCC
InChI
InChI=1S/C22H36N2O4/c1-3-5-10-16-27-21-12-7-6-11-20(21)23-22(25)28-19(18-26-15-4-2)17-24-13-8-9-14-24/h6-7,11-12,19H,3-5,8-10,13-18H2,1-2H3,(H,23,25)
InChIKey
NGXXBNTZODKDRM-UHFFFAOYSA-N
Compound name
(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-pentoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.26752 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.274796 199.9
[M+Na]+ 415.256738 200.1
[M-H]- 391.260244 202.9
[M+NH4]+ 410.301343 210.6
[M+K]+ 431.230678 197.6
[M+H-H2O]+ 375.264780 189.9
[M+HCOO]- 437.265721 218.1
[M+CH3COO]- 451.281371 222.7
[M+Na-2H]- 413.242186 196.9
[M]+ 392.26697142 203.3
[M]- 392.26806858 203.3
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.