PubChemLite - 609795-48-4 (C26H21N3O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C/3\C4=CC=CC=C4N(C3=O)C)/SC2=N1)C5=CC=C(C=C5)C(=O)OC)C(=O)OC

InChI

InChI=1S/C26H21N3O6S/c1-13-18(25(33)35-4)20(14-9-11-15(12-10-14)24(32)34-3)29-23(31)21(36-26(29)27-13)19-16-7-5-6-8-17(16)28(2)22(19)30/h5-12,20H,1-4H3/b21-19-

InChIKey

KQLYPWBZICLMAW-VZCXRCSSSA-N

Compound name

methyl (2Z)-5-(4-methoxycarbonylphenyl)-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-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]+	504.12238	221.0
[M+Na]+	526.10432	231.9
[M-H]-	502.10782	231.0
[M+NH4]+	521.14892	230.1
[M+K]+	542.07826	226.7
[M+H-H2O]+	486.11236	213.3
[M+HCOO]-	548.11330	233.1
[M+CH3COO]-	562.12895	229.9
[M+Na-2H]-	524.08977	214.9
[M]+	503.11455	230.5
[M]-	503.11565	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.12238

221.0

[M+Na]+

526.10432

231.9

[M-H]-

502.10782

231.0

[M+NH4]+

521.14892

230.1

[M+K]+

542.07826

226.7

[M+H-H2O]+

486.11236

213.3

[M+HCOO]-

548.11330

233.1

[M+CH3COO]-

562.12895

229.9

[M+Na-2H]-

524.08977

214.9

[M]+

503.11455

230.5

[M]-

503.11565

230.5

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

609795-48-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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