PubChemLite - Tolyporphin e (C34H36N4O8)

Structural Information

Molecular Formula

SMILES

CC1C(CC(C(O1)C2(C3=CC4=CC(=C(N4)C=C5C(=O)C(C(=N5)C=C6C(=CC(=CC(=N3)C2=O)N6)C)(C)OC(=O)C)C)C)OC(=O)C)O

InChI

InChI=1S/C34H36N4O8/c1-15-9-21-11-28-33(6,32-27(45-18(4)39)14-26(41)17(3)44-32)30(42)24(37-28)10-20-8-16(2)23(35-20)13-29-34(7,46-19(5)40)31(43)25(38-29)12-22(15)36-21/h8-13,17,26-27,32,35-36,41H,14H2,1-7H3

InChIKey

ORIYDESLCYSDRU-UHFFFAOYSA-N

Compound name

[2-(12-acetyloxy-2,8,12,17-tetramethyl-3,13-dioxo-22,24-dihydroporphyrin-2-yl)-5-hydroxy-6-methyloxan-3-yl] acetate

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]+	629.26058	238.7
[M+Na]+	651.24252	247.1
[M-H]-	627.24602	240.3
[M+NH4]+	646.28712	246.6
[M+K]+	667.21646	245.9
[M+H-H2O]+	611.25056	239.8
[M+HCOO]-	673.25150	242.8
[M+CH3COO]-	687.26715	243.5
[M+Na-2H]-	649.22797	233.2
[M]+	628.25275	248.4
[M]-	628.25385	248.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.26058

238.7

[M+Na]+

651.24252

247.1

[M-H]-

627.24602

240.3

[M+NH4]+

646.28712

246.6

[M+K]+

667.21646

245.9

[M+H-H2O]+

611.25056

239.8

[M+HCOO]-

673.25150

242.8

[M+CH3COO]-

687.26715

243.5

[M+Na-2H]-

649.22797

233.2

[M]+

628.25275

248.4

[M]-

628.25385

248.4

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

Tolyporphin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe