PubChemLite - 361996-74-9 (C26H27N5O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)C(C)C4=CC=CC=C4)N5CCN(CC5)C

InChI

InChI=1S/C26H27N5O2S2/c1-17-8-7-11-30-22(17)27-23(29-14-12-28(3)13-15-29)20(24(30)32)16-21-25(33)31(26(34)35-21)18(2)19-9-5-4-6-10-19/h4-11,16,18H,12-15H2,1-3H3/b21-16-

InChIKey

CNLGHFTWBXQFRL-PGMHBOJBSA-N

Compound name

(5Z)-5-[[9-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-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]+	506.16788	221.1
[M+Na]+	528.14982	229.6
[M-H]-	504.15332	227.4
[M+NH4]+	523.19442	224.8
[M+K]+	544.12376	219.5
[M+H-H2O]+	488.15786	211.3
[M+HCOO]-	550.15880	221.5
[M+CH3COO]-	564.17445	226.4
[M+Na-2H]-	526.13527	213.3
[M]+	505.16005	220.3
[M]-	505.16115	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.16788

221.1

[M+Na]+

528.14982

229.6

[M-H]-

504.15332

227.4

[M+NH4]+

523.19442

224.8

[M+K]+

544.12376

219.5

[M+H-H2O]+

488.15786

211.3

[M+HCOO]-

550.15880

221.5

[M+CH3COO]-

564.17445

226.4

[M+Na-2H]-

526.13527

213.3

[M]+

505.16005

220.3

[M]-

505.16115

220.3

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

361996-74-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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