CID 139595354

Mandipropamid metabolite u7

Structural Information

Molecular Formula
C23H26ClNO5
SMILES
COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCCCO
InChI
InChI=1S/C23H26ClNO5/c1-3-14-30-22(18-6-8-19(24)9-7-18)23(27)25-12-11-17-5-10-20(21(16-17)28-2)29-15-4-13-26/h1,5-10,16,22,26H,4,11-15H2,2H3,(H,25,27)
InChIKey
HZMGFJYBLANDDN-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-N-[2-[4-(3-hydroxypropoxy)-3-methoxyphenyl]ethyl]-2-prop-2-ynoxyacetamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

431.14996 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.15724 201.7
[M+Na]+ 454.13918 209.0
[M-H]- 430.14268 203.9
[M+NH4]+ 449.18378 209.8
[M+K]+ 470.11312 201.9
[M+H-H2O]+ 414.14722 187.8
[M+HCOO]- 476.14816 212.2
[M+CH3COO]- 490.16381 230.5
[M+Na-2H]- 452.12463 199.4
[M]+ 431.14941 202.8
[M]- 431.15051 202.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.