PubChemLite - 172985-29-4 (C23H19ClN2O4)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(CO1)C(=NC3=C2C(=C(O3)C(=O)C4=CC=C(C=C4)Cl)N)C5=CC=CO5)C

InChI

InChI=1S/C23H19ClN2O4/c1-23(2)10-14-15(11-29-23)19(16-4-3-9-28-16)26-22-17(14)18(25)21(30-22)20(27)12-5-7-13(24)8-6-12/h3-9H,10-11,25H2,1-2H3

InChIKey

PNNRMDDTNQTYIP-UHFFFAOYSA-N

Compound name

[3-amino-8-(furan-2-yl)-12,12-dimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl]-(4-chlorophenyl)methanone

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]+	423.11061	202.0
[M+Na]+	445.09255	213.7
[M-H]-	421.09605	215.2
[M+NH4]+	440.13715	214.8
[M+K]+	461.06649	210.5
[M+H-H2O]+	405.10059	195.1
[M+HCOO]-	467.10153	215.4
[M+CH3COO]-	481.11718	213.3
[M+Na-2H]-	443.07800	202.4
[M]+	422.10278	209.6
[M]-	422.10388	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.11061

202.0

[M+Na]+

445.09255

213.7

[M-H]-

421.09605

215.2

[M+NH4]+

440.13715

214.8

[M+K]+

461.06649

210.5

[M+H-H2O]+

405.10059

195.1

[M+HCOO]-

467.10153

215.4

[M+CH3COO]-

481.11718

213.3

[M+Na-2H]-

443.07800

202.4

[M]+

422.10278

209.6

[M]-

422.10388

209.6

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

172985-29-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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