PubChemLite - 374540-77-9 (C26H22N4O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CO4)N(C)CC5=CC=CC=C5

InChI

InChI=1S/C26H22N4O3S2/c1-17-8-6-12-29-22(17)27-23(28(2)15-18-9-4-3-5-10-18)20(24(29)31)14-21-25(32)30(26(34)35-21)16-19-11-7-13-33-19/h3-14H,15-16H2,1-2H3/b21-14-

InChIKey

DSVATZUQXOPCMH-STZFKDTASA-N

Compound name

(5Z)-5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

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]+	503.12062	221.5
[M+Na]+	525.10256	233.1
[M-H]-	501.10606	234.7
[M+NH4]+	520.14716	229.4
[M+K]+	541.07650	225.8
[M+H-H2O]+	485.11060	213.8
[M+HCOO]-	547.11154	233.0
[M+CH3COO]-	561.12719	230.5
[M+Na-2H]-	523.08801	216.6
[M]+	502.11279	228.9
[M]-	502.11389	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.12062

221.5

[M+Na]+

525.10256

233.1

[M-H]-

501.10606

234.7

[M+NH4]+

520.14716

229.4

[M+K]+

541.07650

225.8

[M+H-H2O]+

485.11060

213.8

[M+HCOO]-

547.11154

233.0

[M+CH3COO]-

561.12719

230.5

[M+Na-2H]-

523.08801

216.6

[M]+

502.11279

228.9

[M]-

502.11389

228.9

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

374540-77-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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