PubChemLite - Mdo-cpt (C21H16N2O6)

Structural Information

Molecular Formula

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=C6C(=CC5=C4)OCO6)O

InChI

InChI=1S/C21H16N2O6/c1-2-21(26)13-5-15-18-11(7-23(15)19(24)12(13)8-27-20(21)25)3-10-4-16-17(29-9-28-16)6-14(10)22-18/h3-6,26H,2,7-9H2,1H3/t21-/m0/s1

InChIKey

RPFYDENHBPRCTN-NRFANRHFSA-N

Compound name

(5S)-5-ethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-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]+	393.10811	185.7
[M+Na]+	415.09005	197.7
[M-H]-	391.09355	193.0
[M+NH4]+	410.13465	200.2
[M+K]+	431.06399	195.3
[M+H-H2O]+	375.09809	178.5
[M+HCOO]-	437.09903	195.8
[M+CH3COO]-	451.11468	196.4
[M+Na-2H]-	413.07550	189.4
[M]+	392.10028	191.8
[M]-	392.10138	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.10811

185.7

[M+Na]+

415.09005

197.7

[M-H]-

391.09355

193.0

[M+NH4]+

410.13465

200.2

[M+K]+

431.06399

195.3

[M+H-H2O]+

375.09809

178.5

[M+HCOO]-

437.09903

195.8

[M+CH3COO]-

451.11468

196.4

[M+Na-2H]-

413.07550

189.4

[M]+

392.10028

191.8

[M]-

392.10138

191.8

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

Mdo-cpt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe