PubChemLite - 115550-46-4 (C18H21FN4O4)

Structural Information

Molecular Formula

SMILES

CNCC1CCN(C1)C2=C(C=C3C4=C2OCN(N4C=C(C3=O)C(=O)O)C)F

InChI

InChI=1S/C18H21FN4O4/c1-20-6-10-3-4-22(7-10)15-13(19)5-11-14-17(15)27-9-21(2)23(14)8-12(16(11)24)18(25)26/h5,8,10,20H,3-4,6-7,9H2,1-2H3,(H,25,26)

InChIKey

ZRZCAQYREWPOII-UHFFFAOYSA-N

Compound name

7-fluoro-2-methyl-6-[3-(methylaminomethyl)pyrrolidin-1-yl]-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	189.7
[M+Na]+	399.14392	197.7
[M-H]-	375.14742	191.9
[M+NH4]+	394.18852	199.6
[M+K]+	415.11786	193.6
[M+H-H2O]+	359.15196	179.7
[M+HCOO]-	421.15290	200.5
[M+CH3COO]-	435.16855	197.9
[M+Na-2H]-	397.12937	189.2
[M]+	376.15415	189.8
[M]-	376.15525	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.16198

189.7

[M+Na]+

399.14392

197.7

[M-H]-

375.14742

191.9

[M+NH4]+

394.18852

199.6

[M+K]+

415.11786

193.6

[M+H-H2O]+

359.15196

179.7

[M+HCOO]-

421.15290

200.5

[M+CH3COO]-

435.16855

197.9

[M+Na-2H]-

397.12937

189.2

[M]+

376.15415

189.8

[M]-

376.15525

189.8

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

115550-46-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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