Porphyroxine (C20H21NO6)

Structural Information

Molecular Formula

SMILES

CO[C@@H]1C2=C(C=CC3=C2OCO3)[C@@H]4[C@@H](O1)C5=CC(=C(C=C5CCN4)OC)O

InChI

InChI=1S/C20H21NO6/c1-23-15-7-10-5-6-21-17-11-3-4-14-19(26-9-25-14)16(11)20(24-2)27-18(17)12(10)8-13(15)22/h3-4,7-8,17-18,20-22H,5-6,9H2,1-2H3/t17-,18+,20+/m1/s1

InChIKey

YLUOVOKBMSLYGX-HBFSDRIKSA-N

Compound name

(1R,11S,13S)-11,17-dimethoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaen-16-ol

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]+	372.144176	181.2
[M+Na]+	394.126118	188.6
[M-H]-	370.129624	187.9
[M+NH4]+	389.170723	192.3
[M+K]+	410.100058	190.3
[M+H-H2O]+	354.134160	175.8
[M+HCOO]-	416.135101	190.0
[M+CH3COO]-	430.150751	190.5
[M+Na-2H]-	392.111566	185.2
[M]+	371.13635142	181.7
[M]-	371.13744858	181.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.144176

181.2

[M+Na]+

394.126118

188.6

[M-H]-

370.129624

187.9

[M+NH4]+

389.170723

192.3

[M+K]+

410.100058

190.3

[M+H-H2O]+

354.134160

175.8

[M+HCOO]-

416.135101

190.0

[M+CH3COO]-

430.150751

190.5

[M+Na-2H]-

392.111566

185.2

[M]+

371.13635142

181.7

[M]-

371.13744858

181.7

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

Porphyroxine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe