PubChemLite - 5-[(3,4-dichloro-2-fluoro-phenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-n1,n1,n3,n3-tetramethyl-benzene-1,3-dicarboxamide (C27H26Cl2FN5O5)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C1=CC(=CC(=C1)N(CC2=C(C(=C(C=C2)Cl)Cl)F)C(=O)CC(=O)C3=NC=CC(=N3)OC)C(=O)N(C)C

InChI

InChI=1S/C27H26Cl2FN5O5/c1-33(2)26(38)16-10-17(27(39)34(3)4)12-18(11-16)35(14-15-6-7-19(28)23(29)24(15)30)22(37)13-20(36)25-31-9-8-21(32-25)40-5/h6-12H,13-14H2,1-5H3

InChIKey

TVUDNMPBVAIXPY-UHFFFAOYSA-N

Compound name

5-[(3,4-dichloro-2-fluorophenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]amino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide

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]+	590.13678	230.4
[M+Na]+	612.11872	236.0
[M-H]-	588.12222	240.0
[M+NH4]+	607.16332	233.2
[M+K]+	628.09266	234.0
[M+H-H2O]+	572.12676	218.8
[M+HCOO]-	634.12770	241.2
[M+CH3COO]-	648.14335	271.1
[M+Na-2H]-	610.10417	225.4
[M]+	589.12895	241.7
[M]-	589.13005	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.13678

230.4

[M+Na]+

612.11872

236.0

[M-H]-

588.12222

240.0

[M+NH4]+

607.16332

233.2

[M+K]+

628.09266

234.0

[M+H-H2O]+

572.12676

218.8

[M+HCOO]-

634.12770

241.2

[M+CH3COO]-

648.14335

271.1

[M+Na-2H]-

610.10417

225.4

[M]+

589.12895

241.7

[M]-

589.13005

241.7

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

5-[(3,4-dichloro-2-fluoro-phenyl)methyl-[3-(4-methoxypyrimidin-2-yl)-3-oxo-propanoyl]amino]-n1,n1,n3,n3-tetramethyl-benzene-1,3-dicarboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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