PubChemLite - 117620-85-6 (C18H21N3O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1COC2=C(C=CC3=C2N1C=C(C3=O)C(=O)O)N4CCN(CC4)C

InChI

InChI=1S/C18H21N3O4/c1-11-10-25-17-14(20-7-5-19(2)6-8-20)4-3-12-15(17)21(11)9-13(16(12)22)18(23)24/h3-4,9,11H,5-8,10H2,1-2H3,(H,23,24)/t11-/m0/s1

InChIKey

ANLIAKDHRADSBT-NSHDSACASA-N

Compound name

(2S)-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),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]+	344.16048	183.3
[M+Na]+	366.14242	190.4
[M-H]-	342.14592	185.8
[M+NH4]+	361.18702	192.5
[M+K]+	382.11636	186.7
[M+H-H2O]+	326.15046	172.7
[M+HCOO]-	388.15140	191.7
[M+CH3COO]-	402.16705	191.4
[M+Na-2H]-	364.12787	185.1
[M]+	343.15265	182.1
[M]-	343.15375	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

344.16048

183.3

[M+Na]+

366.14242

190.4

[M-H]-

342.14592

185.8

[M+NH4]+

361.18702

192.5

[M+K]+

382.11636

186.7

[M+H-H2O]+

326.15046

172.7

[M+HCOO]-

388.15140

191.7

[M+CH3COO]-

402.16705

191.4

[M+Na-2H]-

364.12787

185.1

[M]+

343.15265

182.1

[M]-

343.15375

182.1

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

117620-85-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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