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]+	430.141576	202.4
[M+Na]+	452.123518	210.0
[M-H]-	428.127024	204.7
[M+NH4]+	447.168123	210.5
[M+K]+	468.097458	202.4
[M+H-H2O]+	412.131560	188.5
[M+HCOO]-	474.132501	213.0
[M+CH3COO]-	488.148151	229.3
[M+Na-2H]-	450.108966	200.0
[M]+	429.13375142	202.7
[M]-	429.13484858	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.141576

202.4

[M+Na]+

452.123518

210.0

[M-H]-

428.127024

204.7

[M+NH4]+

447.168123

210.5

[M+K]+

468.097458

202.4

[M+H-H2O]+

412.131560

188.5

[M+HCOO]-

474.132501

213.0

[M+CH3COO]-

488.148151

229.3

[M+Na-2H]-

450.108966

200.0

[M]+

429.13375142

202.7

[M]-

429.13484858

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