PubChemLite - Epiporphyroxine, o14-demethyl-n-methyl- (C20H21NO6)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C(C=C2C3C1C4=C(C(O3)O)C5=C(C=C4)OCO5)O)OC

InChI

InChI=1S/C20H21NO6/c1-21-6-5-10-7-15(24-2)13(22)8-12(10)18-17(21)11-3-4-14-19(26-9-25-14)16(11)20(23)27-18/h3-4,7-8,17-18,20,22-23H,5-6,9H2,1-2H3

InChIKey

DPRSKEMBOBQDJV-UHFFFAOYSA-N

Compound name

17-methoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene-11,16-diol

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]+	372.14418	182.8
[M+Na]+	394.12612	190.9
[M-H]-	370.12962	189.8
[M+NH4]+	389.17072	194.2
[M+K]+	410.10006	192.8
[M+H-H2O]+	354.13416	177.6
[M+HCOO]-	416.13510	191.4
[M+CH3COO]-	430.15075	192.4
[M+Na-2H]-	392.11157	186.0
[M]+	371.13635	183.7
[M]-	371.13745	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.14418

182.8

[M+Na]+

394.12612

190.9

[M-H]-

370.12962

189.8

[M+NH4]+

389.17072

194.2

[M+K]+

410.10006

192.8

[M+H-H2O]+

354.13416

177.6

[M+HCOO]-

416.13510

191.4

[M+CH3COO]-

430.15075

192.4

[M+Na-2H]-

392.11157

186.0

[M]+

371.13635

183.7

[M]-

371.13745

183.7

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

Epiporphyroxine, o14-demethyl-n-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe