PubChemLite - Chembl2114243 (C21H17N3O6)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C6=C(C=C5N=C4C3=C2)OCO6)N)O

InChI

InChI=1S/C21H17N3O6/c1-2-21(27)12-4-14-17-9(6-24(14)19(25)11(12)7-28-20(21)26)3-10-13(23-17)5-15-18(16(10)22)30-8-29-15/h3-5,27H,2,6-8,22H2,1H3/t21-/m0/s1

InChIKey

IUEWJJAAIDMQGL-NRFANRHFSA-N

Compound name

(5S)-16-amino-5-ethyl-5-hydroxy-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]+	408.11900	190.7
[M+Na]+	430.10094	202.6
[M-H]-	406.10444	197.7
[M+NH4]+	425.14554	204.2
[M+K]+	446.07488	200.0
[M+H-H2O]+	390.10898	183.6
[M+HCOO]-	452.10992	200.9
[M+CH3COO]-	466.12557	200.8
[M+Na-2H]-	428.08639	193.8
[M]+	407.11117	196.0
[M]-	407.11227	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.11900

190.7

[M+Na]+

430.10094

202.6

[M-H]-

406.10444

197.7

[M+NH4]+

425.14554

204.2

[M+K]+

446.07488

200.0

[M+H-H2O]+

390.10898

183.6

[M+HCOO]-

452.10992

200.9

[M+CH3COO]-

466.12557

200.8

[M+Na-2H]-

428.08639

193.8

[M]+

407.11117

196.0

[M]-

407.11227

196.0

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

Chembl2114243

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe