PubChemLite - 587005-12-7 (C18H23N7O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CSC(=N1)SCCN2C3=C(N=C2N4CCC(CC4)C(=O)N)N(C(=O)NC3=O)C

InChI

InChI=1S/C18H23N7O3S2/c1-10-9-30-18(20-10)29-8-7-25-12-14(23(2)17(28)22-15(12)27)21-16(25)24-5-3-11(4-6-24)13(19)26/h9,11H,3-8H2,1-2H3,(H2,19,26)(H,22,27,28)

InChIKey

JNTCLIGUCVCYCX-UHFFFAOYSA-N

Compound name

1-[3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-2,6-dioxopurin-8-yl]piperidine-4-carboxamide

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]+	450.13765	201.5
[M+Na]+	472.11959	212.6
[M-H]-	448.12309	204.7
[M+NH4]+	467.16419	207.9
[M+K]+	488.09353	204.5
[M+H-H2O]+	432.12763	195.0
[M+HCOO]-	494.12857	206.3
[M+CH3COO]-	508.14422	208.8
[M+Na-2H]-	470.10504	195.5
[M]+	449.12982	205.1
[M]-	449.13092	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.13765

201.5

[M+Na]+

472.11959

212.6

[M-H]-

448.12309

204.7

[M+NH4]+

467.16419

207.9

[M+K]+

488.09353

204.5

[M+H-H2O]+

432.12763

195.0

[M+HCOO]-

494.12857

206.3

[M+CH3COO]-

508.14422

208.8

[M+Na-2H]-

470.10504

195.5

[M]+

449.12982

205.1

[M]-

449.13092

205.1

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

587005-12-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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