PubChemLite - Mandipropamid metabolite u8 (C23H24ClNO5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OC/C=C/O

InChI

InChI=1S/C23H24ClNO5/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/h1,4-10,13,16,22,26H,11-12,14-15H2,2H3,(H,25,27)/b13-4+

InChIKey

WRBXMUDNHQBNLC-YIXHJXPBSA-N

Compound name

2-(4-chlorophenyl)-N-[2-[4-[(E)-3-hydroxyprop-2-enoxy]-3-methoxyphenyl]ethyl]-2-prop-2-ynoxyacetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	430.14158	202.4
[M+Na]+	452.12352	210.0
[M-H]-	428.12702	204.7
[M+NH4]+	447.16812	210.5
[M+K]+	468.09746	202.4
[M+H-H2O]+	412.13156	188.5
[M+HCOO]-	474.13250	213.0
[M+CH3COO]-	488.14815	229.3
[M+Na-2H]-	450.10897	200.0
[M]+	429.13375	202.7
[M]-	429.13485	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.14158

202.4

[M+Na]+

452.12352

210.0

[M-H]-

428.12702

204.7

[M+NH4]+

447.16812

210.5

[M+K]+

468.09746

202.4

[M+H-H2O]+

412.13156

188.5

[M+HCOO]-

474.13250

213.0

[M+CH3COO]-

488.14815

229.3

[M+Na-2H]-

450.10897

200.0

[M]+

429.13375

202.7

[M]-

429.13485

202.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Mandipropamid metabolite u8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe