PubChemLite - 324567-74-0 (C31H33N3O4S)

Structural Information

Molecular Formula

SMILES

CCCCCCCN1C2=CC=CC=C2/C(=C/3\C(=O)N4C(C(=C(N=C4S3)C)C(=O)OCC)C5=CC=CC=C5)/C1=O

InChI

InChI=1S/C31H33N3O4S/c1-4-6-7-8-14-19-33-23-18-13-12-17-22(23)25(28(33)35)27-29(36)34-26(21-15-10-9-11-16-21)24(30(37)38-5-2)20(3)32-31(34)39-27/h9-13,15-18,26H,4-8,14,19H2,1-3H3/b27-25-

InChIKey

JRYWNUUGSUNKOJ-RFBIWTDZSA-N

Compound name

ethyl (2Z)-2-(1-heptyl-2-oxoindol-3-ylidene)-7-methyl-3-oxo-5-phenyl-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]+	544.22648	237.8
[M+Na]+	566.20842	246.5
[M-H]-	542.21192	246.2
[M+NH4]+	561.25302	245.4
[M+K]+	582.18236	238.5
[M+H-H2O]+	526.21646	228.5
[M+HCOO]-	588.21740	248.7
[M+CH3COO]-	602.23305	244.6
[M+Na-2H]-	564.19387	229.8
[M]+	543.21865	246.7
[M]-	543.21975	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.22648

237.8

[M+Na]+

566.20842

246.5

[M-H]-

542.21192

246.2

[M+NH4]+

561.25302

245.4

[M+K]+

582.18236

238.5

[M+H-H2O]+

526.21646

228.5

[M+HCOO]-

588.21740

248.7

[M+CH3COO]-

602.23305

244.6

[M+Na-2H]-

564.19387

229.8

[M]+

543.21865

246.7

[M]-

543.21975

246.7

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

324567-74-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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