PubChemLite - Carotegrast (C27H24Cl2N4O5)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=C(C=C2)N(C)C)C(=O)N(C1=O)C3=CC=C(C=C3)C[C@@H](C(=O)O)NC(=O)C4=C(C=CC=C4Cl)Cl

InChI

InChI=1S/C27H24Cl2N4O5/c1-31(2)17-11-12-22-18(14-17)25(35)33(27(38)32(22)3)16-9-7-15(8-10-16)13-21(26(36)37)30-24(34)23-19(28)5-4-6-20(23)29/h4-12,14,21H,13H2,1-3H3,(H,30,34)(H,36,37)/t21-/m0/s1

InChIKey

YQKBOUPIOWUMTE-NRFANRHFSA-N

Compound name

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid

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]+	555.11965	224.4
[M+Na]+	577.10159	232.7
[M-H]-	553.10509	232.6
[M+NH4]+	572.14619	228.1
[M+K]+	593.07553	227.5
[M+H-H2O]+	537.10963	214.1
[M+HCOO]-	599.11057	232.7
[M+CH3COO]-	613.12622	257.3
[M+Na-2H]-	575.08704	222.4
[M]+	554.11182	233.1
[M]-	554.11292	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.11965

224.4

[M+Na]+

577.10159

232.7

[M-H]-

553.10509

232.6

[M+NH4]+

572.14619

228.1

[M+K]+

593.07553

227.5

[M+H-H2O]+

537.10963

214.1

[M+HCOO]-

599.11057

232.7

[M+CH3COO]-

613.12622

257.3

[M+Na-2H]-

575.08704

222.4

[M]+

554.11182

233.1

[M]-

554.11292

233.1

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

Carotegrast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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