PubChemLite - 115550-48-6 (C18H21FN4O4)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1C)C2=C(C=C3C4=C2OCN(N4C=C(C3=O)C(=O)O)C)F

InChI

InChI=1S/C18H21FN4O4/c1-10-7-22(5-4-20(10)2)15-13(19)6-11-14-17(15)27-9-21(3)23(14)8-12(16(11)24)18(25)26/h6,8,10H,4-5,7,9H2,1-3H3,(H,25,26)

InChIKey

MSBXQZNTPFWWLV-UHFFFAOYSA-N

Compound name

6-(3,4-dimethylpiperazin-1-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

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]+	377.16198	195.1
[M+Na]+	399.14392	204.1
[M-H]-	375.14742	195.5
[M+NH4]+	394.18852	202.0
[M+K]+	415.11786	199.5
[M+H-H2O]+	359.15196	183.2
[M+HCOO]-	421.15290	200.9
[M+CH3COO]-	435.16855	202.3
[M+Na-2H]-	397.12937	194.4
[M]+	376.15415	194.2
[M]-	376.15525	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.16198

195.1

[M+Na]+

399.14392

204.1

[M-H]-

375.14742

195.5

[M+NH4]+

394.18852

202.0

[M+K]+

415.11786

199.5

[M+H-H2O]+

359.15196

183.2

[M+HCOO]-

421.15290

200.9

[M+CH3COO]-

435.16855

202.3

[M+Na-2H]-

397.12937

194.4

[M]+

376.15415

194.2

[M]-

376.15525

194.2

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

115550-48-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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