PubChemLite - 617697-35-5 (C23H22N4O5S2)

Structural Information

Molecular Formula

SMILES

C1=CC2=NC(=C(C(=O)N2C=C1)/C=C\3/C(=O)N(C(=S)S3)CCCCCC(=O)O)NCC4=CC=CO4

InChI

InChI=1S/C23H22N4O5S2/c28-19(29)9-2-1-4-11-27-22(31)17(34-23(27)33)13-16-20(24-14-15-7-6-12-32-15)25-18-8-3-5-10-26(18)21(16)30/h3,5-8,10,12-13,24H,1-2,4,9,11,14H2,(H,28,29)/b17-13-

InChIKey

VXLQFCCUWRYGDS-LGMDPLHJSA-N

Compound name

6-[(5Z)-5-[[2-(furan-2-ylmethylamino)-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]+	499.11043	215.8
[M+Na]+	521.09237	224.7
[M-H]-	497.09587	222.8
[M+NH4]+	516.13697	222.4
[M+K]+	537.06631	217.7
[M+H-H2O]+	481.10041	209.3
[M+HCOO]-	543.10135	224.6
[M+CH3COO]-	557.11700	235.4
[M+Na-2H]-	519.07782	211.6
[M]+	498.10260	223.0
[M]-	498.10370	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.11043

215.8

[M+Na]+

521.09237

224.7

[M-H]-

497.09587

222.8

[M+NH4]+

516.13697

222.4

[M+K]+

537.06631

217.7

[M+H-H2O]+

481.10041

209.3

[M+HCOO]-

543.10135

224.6

[M+CH3COO]-

557.11700

235.4

[M+Na-2H]-

519.07782

211.6

[M]+

498.10260

223.0

[M]-

498.10370

223.0

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

617697-35-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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