PubChemLite - Tolyporphin k (C30H32N4O4)

Structural Information

Molecular Formula

SMILES

CC1C(CC(C(O1)C2(C3=CC4=NC(=CC5=NC(=CC6=NC(=CC(=C2O)N3)C=C6C)C(=C5)C)C(=C4)C)C)O)O

InChI

InChI=1S/C30H32N4O4/c1-14-8-20-11-27-30(5,29-26(36)13-25(35)17(4)38-29)28(37)24(34-27)10-19-7-16(3)23(32-19)12-22-15(2)6-18(31-22)9-21(14)33-20/h6-12,17,25-26,29,34-37H,13H2,1-5H3

InChIKey

QZISHXZCHQREEK-UHFFFAOYSA-N

Compound name

2-(3-hydroxy-2,8,12,17-tetramethyl-21H-porphyrin-2-yl)-6-methyloxane-3,5-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]+	513.24968	217.3
[M+Na]+	535.23162	227.2
[M-H]-	511.23512	217.8
[M+NH4]+	530.27622	228.2
[M+K]+	551.20556	223.1
[M+H-H2O]+	495.23966	217.3
[M+HCOO]-	557.24060	222.8
[M+CH3COO]-	571.25625	223.4
[M+Na-2H]-	533.21707	210.4
[M]+	512.24185	222.3
[M]-	512.24295	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.24968

217.3

[M+Na]+

535.23162

227.2

[M-H]-

511.23512

217.8

[M+NH4]+

530.27622

228.2

[M+K]+

551.20556

223.1

[M+H-H2O]+

495.23966

217.3

[M+HCOO]-

557.24060

222.8

[M+CH3COO]-

571.25625

223.4

[M+Na-2H]-

533.21707

210.4

[M]+

512.24185

222.3

[M]-

512.24295

222.3

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

Tolyporphin k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe