PubChemLite - Pitcoin2 (C25H20N6O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCN2C(=O)C3=NC=CN=C3N=C2SCC(=O)NC4=NC(=CS4)C5=CC(=CC=C5)O

InChI

InChI=1S/C25H20N6O3S2/c32-18-8-4-7-17(13-18)19-14-35-24(28-19)29-20(33)15-36-25-30-22-21(26-10-11-27-22)23(34)31(25)12-9-16-5-2-1-3-6-16/h1-8,10-11,13-14,32H,9,12,15H2,(H,28,29,33)

InChIKey

KPWZZHNCABTUGN-UHFFFAOYSA-N

Compound name

N-[4-(3-hydroxyphenyl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide

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]+	517.11108	213.9
[M+Na]+	539.09302	224.3
[M-H]-	515.09652	220.8
[M+NH4]+	534.13762	216.1
[M+K]+	555.06696	213.9
[M+H-H2O]+	499.10106	204.2
[M+HCOO]-	561.10200	222.5
[M+CH3COO]-	575.11765	220.6
[M+Na-2H]-	537.07847	216.0
[M]+	516.10325	219.5
[M]-	516.10435	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.11108

213.9

[M+Na]+

539.09302

224.3

[M-H]-

515.09652

220.8

[M+NH4]+

534.13762

216.1

[M+K]+

555.06696

213.9

[M+H-H2O]+

499.10106

204.2

[M+HCOO]-

561.10200

222.5

[M+CH3COO]-

575.11765

220.6

[M+Na-2H]-

537.07847

216.0

[M]+

516.10325

219.5

[M]-

516.10435

219.5

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

Pitcoin2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe