PubChemLite - Cc-99677 (C22H20ClN5O3S)

Structural Information

Molecular Formula

SMILES

CCOCC1=CN=C(N=C1OC2=NC3=C(C=C2)C4=C(C=C3)SC5=C4NC[C@H](NC5=O)C)Cl

InChI

InChI=1S/C22H20ClN5O3S/c1-3-30-10-12-9-25-22(23)28-21(12)31-16-7-4-13-14(27-16)5-6-15-17(13)18-19(32-15)20(29)26-11(2)8-24-18/h4-7,9,11,24H,3,8,10H2,1-2H3,(H,26,29)/t11-/m1/s1

InChIKey

PYOQIOLRFIRRSO-LLVKDONJSA-N

Compound name

(15R)-5-[2-chloro-5-(ethoxymethyl)pyrimidin-4-yl]oxy-15-methyl-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-13-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]+	470.10481	209.9
[M+Na]+	492.08675	221.8
[M-H]-	468.09025	212.7
[M+NH4]+	487.13135	216.9
[M+K]+	508.06069	217.3
[M+H-H2O]+	452.09479	199.6
[M+HCOO]-	514.09573	212.6
[M+CH3COO]-	528.11138	216.8
[M+Na-2H]-	490.07220	210.1
[M]+	469.09698	213.8
[M]-	469.09808	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.10481

209.9

[M+Na]+

492.08675

221.8

[M-H]-

468.09025

212.7

[M+NH4]+

487.13135

216.9

[M+K]+

508.06069

217.3

[M+H-H2O]+

452.09479

199.6

[M+HCOO]-

514.09573

212.6

[M+CH3COO]-

528.11138

216.8

[M+Na-2H]-

490.07220

210.1

[M]+

469.09698

213.8

[M]-

469.09808

213.8

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

Cc-99677

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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