PubChemLite - Pd 121264 (C21H27FN4O4)

Structural Information

Molecular Formula

SMILES

CC1COC2=C3N1C=C(C(=O)C3=C(C(=C2N4CCC(C4)CNC(C)C)F)N)C(=O)O

InChI

InChI=1S/C21H27FN4O4/c1-10(2)24-6-12-4-5-25(7-12)18-15(22)16(23)14-17-20(18)30-9-11(3)26(17)8-13(19(14)27)21(28)29/h8,10-12,24H,4-7,9,23H2,1-3H3,(H,28,29)

InChIKey

JVAZPTVDRRUOGP-UHFFFAOYSA-N

Compound name

8-amino-7-fluoro-2-methyl-10-oxo-6-[3-[(propan-2-ylamino)methyl]pyrrolidin-1-yl]-4-oxa-1-azatricyclo[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]+	419.20891	203.1
[M+Na]+	441.19085	209.4
[M-H]-	417.19435	206.0
[M+NH4]+	436.23545	212.2
[M+K]+	457.16479	205.6
[M+H-H2O]+	401.19889	193.8
[M+HCOO]-	463.19983	213.5
[M+CH3COO]-	477.21548	235.9
[M+Na-2H]-	439.17630	199.3
[M]+	418.20108	202.0
[M]-	418.20218	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.20891

203.1

[M+Na]+

441.19085

209.4

[M-H]-

417.19435

206.0

[M+NH4]+

436.23545

212.2

[M+K]+

457.16479

205.6

[M+H-H2O]+

401.19889

193.8

[M+HCOO]-

463.19983

213.5

[M+CH3COO]-

477.21548

235.9

[M+Na-2H]-

439.17630

199.3

[M]+

418.20108

202.0

[M]-

418.20218

202.0

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

Pd 121264

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe