PubChemLite - Carotegrast methyl (C28H26Cl2N4O5)

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)OC)NC(=O)C4=C(C=CC=C4Cl)Cl

InChI

InChI=1S/C28H26Cl2N4O5/c1-32(2)18-12-13-23-19(15-18)26(36)34(28(38)33(23)3)17-10-8-16(9-11-17)14-22(27(37)39-4)31-25(35)24-20(29)6-5-7-21(24)30/h5-13,15,22H,14H2,1-4H3,(H,31,35)/t22-/m0/s1

InChIKey

MMHHPKCJJIFLBQ-QFIPXVFZSA-N

Compound name

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

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]+	569.13533	229.6
[M+Na]+	591.11727	237.9
[M-H]-	567.12077	238.8
[M+NH4]+	586.16187	233.4
[M+K]+	607.09121	233.1
[M+H-H2O]+	551.12531	218.6
[M+HCOO]-	613.12625	238.9
[M+CH3COO]-	627.14190	261.3
[M+Na-2H]-	589.10272	227.4
[M]+	568.12750	240.1
[M]-	568.12860	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.13533

229.6

[M+Na]+

591.11727

237.9

[M-H]-

567.12077

238.8

[M+NH4]+

586.16187

233.4

[M+K]+

607.09121

233.1

[M+H-H2O]+

551.12531

218.6

[M+HCOO]-

613.12625

238.9

[M+CH3COO]-

627.14190

261.3

[M+Na-2H]-

589.10272

227.4

[M]+

568.12750

240.1

[M]-

568.12860

240.1

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

Carotegrast methyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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