PubChemLite - 1335210-35-9 (C21H21F2N3O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)OC

InChI

InChI=1S/C21H21F2N3O5/c1-11-5-6-31-16-10-25-9-14(18(27)19(30-2)17(25)21(29)26(11)16)20(28)24-8-12-3-4-13(22)7-15(12)23/h3-4,7,9,11,16H,5-6,8,10H2,1-2H3,(H,24,28)/t11-,16+/m1/s1

InChIKey

MOSMLVZNRGURDI-BZNIZROVSA-N

Compound name

(3S,7R)-N-[(2,4-difluorophenyl)methyl]-11-methoxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

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]+	434.15221	203.8
[M+Na]+	456.13415	214.6
[M+NH4]+	451.17875	207.4
[M+K]+	472.10809	209.1
[M-H]-	432.13765	204.8
[M+Na-2H]-	454.11960	204.3
[M]+	433.14438	205.2
[M]-	433.14548	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.15221

203.8

[M+Na]+

456.13415

214.6

[M+NH4]+

451.17875

207.4

[M+K]+

472.10809

209.1

[M-H]-

432.13765

204.8

[M+Na-2H]-

454.11960

204.3

[M]+

433.14438

205.2

[M]-

433.14548

205.2

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

1335210-35-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe