CID 3072623

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

Structural Information

Molecular Formula
C24H40N2O4
SMILES
CCCCCCCOC1=CC=CC=C1NC(=O)OC(CN2CCCC2)COCCC
InChI
InChI=1S/C24H40N2O4/c1-3-5-6-7-12-18-29-23-14-9-8-13-22(23)25-24(27)30-21(20-28-17-4-2)19-26-15-10-11-16-26/h8-9,13-14,21H,3-7,10-12,15-20H2,1-2H3,(H,25,27)
InChIKey
CLWZHBSROXNGSY-UHFFFAOYSA-N
Compound name
(1-propoxy-3-pyrrolidin-1-ylpropan-2-yl) N-(2-heptoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.2988 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.30608 208.6
[M+Na]+ 443.28802 207.9
[M-H]- 419.29152 211.3
[M+NH4]+ 438.33262 218.2
[M+K]+ 459.26196 205.0
[M+H-H2O]+ 403.29606 198.2
[M+HCOO]- 465.29700 226.1
[M+CH3COO]- 479.31265 228.5
[M+Na-2H]- 441.27347 204.6
[M]+ 420.29825 212.8
[M]- 420.29935 212.8
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.