PubChemLite - 618077-86-4 (C26H25N3O4S2)

Structural Information

Molecular Formula

SMILES

CCCN1C2=CC=CC=C2/C(=C/3\C(=O)N4C(C(=C(N=C4S3)C)C(=O)OC(C)C)C5=CC=CS5)/C1=O

InChI

InChI=1S/C26H25N3O4S2/c1-5-12-28-17-10-7-6-9-16(17)20(23(28)30)22-24(31)29-21(18-11-8-13-34-18)19(25(32)33-14(2)3)15(4)27-26(29)35-22/h6-11,13-14,21H,5,12H2,1-4H3/b22-20-

InChIKey

INAKMVXYPSWHRF-XDOYNYLZSA-N

Compound name

propan-2-yl (2Z)-7-methyl-3-oxo-2-(2-oxo-1-propylindol-3-ylidene)-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

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]+	508.13594	223.9
[M+Na]+	530.11788	236.1
[M-H]-	506.12138	234.5
[M+NH4]+	525.16248	236.1
[M+K]+	546.09182	230.0
[M+H-H2O]+	490.12592	219.6
[M+HCOO]-	552.12686	233.6
[M+CH3COO]-	566.14251	233.2
[M+Na-2H]-	528.10333	215.5
[M]+	507.12811	235.4
[M]-	507.12921	235.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.13594

223.9

[M+Na]+

530.11788

236.1

[M-H]-

506.12138

234.5

[M+NH4]+

525.16248

236.1

[M+K]+

546.09182

230.0

[M+H-H2O]+

490.12592

219.6

[M+HCOO]-

552.12686

233.6

[M+CH3COO]-

566.14251

233.2

[M+Na-2H]-

528.10333

215.5

[M]+

507.12811

235.4

[M]-

507.12921

235.4

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

618077-86-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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