PubChemLite - 1883662-89-2 (C21H26FN3O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)OC(C)C

InChI

InChI=1S/C21H26FN3O4/c1-12(2)29-21(27)15-10-25-13(3)11-28-20-17(25)14(19(15)26)9-16(22)18(20)24-7-5-23(4)6-8-24/h9-10,12-13H,5-8,11H2,1-4H3/t13-/m0/s1

InChIKey

IXQZLXNKJACFQB-ZDUSSCGKSA-N

Compound name

propan-2-yl (2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate

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]+	404.19801	200.5
[M+Na]+	426.17995	207.3
[M-H]-	402.18345	202.7
[M+NH4]+	421.22455	208.1
[M+K]+	442.15389	203.9
[M+H-H2O]+	386.18799	188.4
[M+HCOO]-	448.18893	207.2
[M+CH3COO]-	462.20458	229.1
[M+Na-2H]-	424.16540	198.7
[M]+	403.19018	200.7
[M]-	403.19128	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.19801

200.5

[M+Na]+

426.17995

207.3

[M-H]-

402.18345

202.7

[M+NH4]+

421.22455

208.1

[M+K]+

442.15389

203.9

[M+H-H2O]+

386.18799

188.4

[M+HCOO]-

448.18893

207.2

[M+CH3COO]-

462.20458

229.1

[M+Na-2H]-

424.16540

198.7

[M]+

403.19018

200.7

[M]-

403.19128

200.7

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

1883662-89-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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