PubChemLite - 911824-55-0 (C21H14F2N6O2)

Structural Information

Molecular Formula

SMILES

C1COC2=C([C@@H]1N3C4=NC(=NC=C4NC3=O)N5C=NC6=C5C=C(C=C6)F)C=CC=C2F

InChI

InChI=1S/C21H14F2N6O2/c22-11-4-5-14-17(8-11)28(10-25-14)20-24-9-15-19(27-20)29(21(30)26-15)16-6-7-31-18-12(16)2-1-3-13(18)23/h1-5,8-10,16H,6-7H2,(H,26,30)/t16-/m1/s1

InChIKey

DBXGGXLBTWZXBB-MRXNPFEDSA-N

Compound name

2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-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]+	421.12190	198.4
[M+Na]+	443.10384	212.6
[M-H]-	419.10734	202.5
[M+NH4]+	438.14844	204.9
[M+K]+	459.07778	203.3
[M+H-H2O]+	403.11188	185.0
[M+HCOO]-	465.11282	209.6
[M+CH3COO]-	479.12847	206.8
[M+Na-2H]-	441.08929	198.9
[M]+	420.11407	199.9
[M]-	420.11517	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.12190

198.4

[M+Na]+

443.10384

212.6

[M-H]-

419.10734

202.5

[M+NH4]+

438.14844

204.9

[M+K]+

459.07778

203.3

[M+H-H2O]+

403.11188

185.0

[M+HCOO]-

465.11282

209.6

[M+CH3COO]-

479.12847

206.8

[M+Na-2H]-

441.08929

198.9

[M]+

420.11407

199.9

[M]-

420.11517

199.9

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

911824-55-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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