PubChemLite - 618071-97-9 (C23H26N4O5S2)

Structural Information

Molecular Formula

SMILES

CC1=CN2C(=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CCCCCC(=O)O)N4CCOCC4)C=C1

InChI

InChI=1S/C23H26N4O5S2/c1-15-6-7-18-24-20(25-9-11-32-12-10-25)16(21(30)27(18)14-15)13-17-22(31)26(23(33)34-17)8-4-2-3-5-19(28)29/h6-7,13-14H,2-5,8-12H2,1H3,(H,28,29)/b17-13-

InChIKey

WKYZCLTWKHVWQS-LGMDPLHJSA-N

Compound name

6-[(5Z)-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

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]+	503.14174	216.4
[M+Na]+	525.12368	222.9
[M-H]-	501.12718	220.0
[M+NH4]+	520.16828	219.5
[M+K]+	541.09762	215.7
[M+H-H2O]+	485.13172	208.5
[M+HCOO]-	547.13266	216.3
[M+CH3COO]-	561.14831	236.2
[M+Na-2H]-	523.10913	209.7
[M]+	502.13391	218.5
[M]-	502.13501	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.14174

216.4

[M+Na]+

525.12368

222.9

[M-H]-

501.12718

220.0

[M+NH4]+

520.16828

219.5

[M+K]+

541.09762

215.7

[M+H-H2O]+

485.13172

208.5

[M+HCOO]-

547.13266

216.3

[M+CH3COO]-

561.14831

236.2

[M+Na-2H]-

523.10913

209.7

[M]+

502.13391

218.5

[M]-

502.13501

218.5

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

618071-97-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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