Ns00046099 (C26H26N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C(=N1)N)CC(=O)NC(=C(CCOC(=O)C2=CC=CC=C2)SC(=O)C3=CC=CC=C3)C

InChI

InChI=1S/C26H26N4O4S/c1-17(29-23(31)15-21-16-28-18(2)30-24(21)27)22(35-26(33)20-11-7-4-8-12-20)13-14-34-25(32)19-9-5-3-6-10-19/h3-12,16H,13-15H2,1-2H3,(H,29,31)(H2,27,28,30)

InChIKey

GOXBFTTZMZBQCE-UHFFFAOYSA-N

Compound name

[4-[[2-(4-amino-2-methylpyrimidin-5-yl)acetyl]amino]-3-benzoylsulfanylpent-3-enyl] benzoate

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]+	491.174756	217.6
[M+Na]+	513.156698	219.2
[M-H]-	489.160204	222.9
[M+NH4]+	508.201303	220.3
[M+K]+	529.130638	213.7
[M+H-H2O]+	473.164740	206.1
[M+HCOO]-	535.165681	229.4
[M+CH3COO]-	549.181331	241.3
[M+Na-2H]-	511.142146	214.5
[M]+	490.16693142	219.1
[M]-	490.16802858	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.174756

217.6

[M+Na]+

513.156698

219.2

[M-H]-

489.160204

222.9

[M+NH4]+

508.201303

220.3

[M+K]+

529.130638

213.7

[M+H-H2O]+

473.164740

206.1

[M+HCOO]-

535.165681

229.4

[M+CH3COO]-

549.181331

241.3

[M+Na-2H]-

511.142146

214.5

[M]+

490.16693142

219.1

[M]-

490.16802858

219.1

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

Ns00046099

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe