PubChemLite - 4-pentenoic acid, 2-(acetylamino)-5-(1,3-dichloro-6,12-dihydro-6,12-dioxoindolo[2,1-b]quinazolin-8-yl)-, methyl ester, (4e)- (C23H17Cl2N3O5)

Structural Information

Molecular Formula

SMILES

CC(=O)NC(C/C=C/C1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C(=CC(=C4)Cl)Cl)C2=O)C(=O)OC

InChI

InChI=1S/C23H17Cl2N3O5/c1-11(29)26-16(23(32)33-2)5-3-4-12-6-7-18-14(8-12)20(30)21-27-17-10-13(24)9-15(25)19(17)22(31)28(18)21/h3-4,6-10,16H,5H2,1-2H3,(H,26,29)/b4-3+

InChIKey

KJWUEKQFTFRZDJ-ONEGZZNKSA-N

Compound name

methyl (E)-2-acetamido-5-(1,3-dichloro-6,12-dioxoindolo[2,1-b]quinazolin-8-yl)pent-4-enoate

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]+	486.06181	209.0
[M+Na]+	508.04375	219.8
[M-H]-	484.04725	213.0
[M+NH4]+	503.08835	220.2
[M+K]+	524.01769	213.1
[M+H-H2O]+	468.05179	202.0
[M+HCOO]-	530.05273	216.3
[M+CH3COO]-	544.06838	239.7
[M+Na-2H]-	506.02920	208.2
[M]+	485.05398	219.0
[M]-	485.05508	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.06181

209.0

[M+Na]+

508.04375

219.8

[M-H]-

484.04725

213.0

[M+NH4]+

503.08835

220.2

[M+K]+

524.01769

213.1

[M+H-H2O]+

468.05179

202.0

[M+HCOO]-

530.05273

216.3

[M+CH3COO]-

544.06838

239.7

[M+Na-2H]-

506.02920

208.2

[M]+

485.05398

219.0

[M]-

485.05508

219.0

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

4-pentenoic acid, 2-(acetylamino)-5-(1,3-dichloro-6,12-dihydro-6,12-dioxoindolo[2,1-b]quinazolin-8-yl)-, methyl ester, (4e)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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