PubChemLite - Fygipvfkqxthai-uhfffaoysa-n (C22H28Cl2N4O5)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC(=C(C=C1)Cl)Cl)C(=O)C2=C(C(=O)N(C2)CCNC(=O)CCN3CCOCC3)O

InChI

InChI=1S/C22H28Cl2N4O5/c1-26(13-15-2-3-17(23)18(24)12-15)21(31)16-14-28(22(32)20(16)30)7-5-25-19(29)4-6-27-8-10-33-11-9-27/h2-3,12,30H,4-11,13-14H2,1H3,(H,25,29)

InChIKey

FYGIPVFKQXTHAI-UHFFFAOYSA-N

Compound name

N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-1-[2-(3-morpholin-4-ylpropanoylamino)ethyl]-5-oxo-2H-pyrrole-3-carboxamide

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]+	499.15096	217.3
[M+Na]+	521.13290	220.6
[M-H]-	497.13640	223.6
[M+NH4]+	516.17750	222.4
[M+K]+	537.10684	216.7
[M+H-H2O]+	481.14094	208.0
[M+HCOO]-	543.14188	222.8
[M+CH3COO]-	557.15753	241.7
[M+Na-2H]-	519.11835	211.4
[M]+	498.14313	220.7
[M]-	498.14423	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.15096

217.3

[M+Na]+

521.13290

220.6

[M-H]-

497.13640

223.6

[M+NH4]+

516.17750

222.4

[M+K]+

537.10684

216.7

[M+H-H2O]+

481.14094

208.0

[M+HCOO]-

543.14188

222.8

[M+CH3COO]-

557.15753

241.7

[M+Na-2H]-

519.11835

211.4

[M]+

498.14313

220.7

[M]-

498.14423

220.7

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

Fygipvfkqxthai-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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