PubChemLite - Ipf4cm7ozi (C22H18N2O6)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC6=C(C=C5N=C4C3=C2)OCO6)C)O

InChI

InChI=1S/C22H18N2O6/c1-3-22(27)14-5-16-19-12(7-24(16)20(25)13(14)8-28-21(22)26)10(2)11-4-17-18(30-9-29-17)6-15(11)23-19/h4-6,27H,3,7-9H2,1-2H3/t22-/m0/s1

InChIKey

BGMKTSYQDUAZFJ-QFIPXVFZSA-N

Compound name

(5S)-5-ethyl-5-hydroxy-14-methyl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione

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]+	407.12378	191.7
[M+Na]+	429.10572	204.1
[M-H]-	405.10922	199.1
[M+NH4]+	424.15032	205.9
[M+K]+	445.07966	201.5
[M+H-H2O]+	389.11376	184.6
[M+HCOO]-	451.11470	201.3
[M+CH3COO]-	465.13035	202.2
[M+Na-2H]-	427.09117	194.2
[M]+	406.11595	198.5
[M]-	406.11705	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.12378

191.7

[M+Na]+

429.10572

204.1

[M-H]-

405.10922

199.1

[M+NH4]+

424.15032

205.9

[M+K]+

445.07966

201.5

[M+H-H2O]+

389.11376

184.6

[M+HCOO]-

451.11470

201.3

[M+CH3COO]-

465.13035

202.2

[M+Na-2H]-

427.09117

194.2

[M]+

406.11595

198.5

[M]-

406.11705

198.5

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

Ipf4cm7ozi

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe