PubChemLite - Tolyporphin i (C28H26N4O6)

Structural Information

Molecular Formula

SMILES

CC1=CC2=CC3=NC(=CC4=CC(=C(N4)C=C5C(=O)C(C(=N5)C=C1N2)(C)OC(=O)C)C)C(C3=O)(C)OC(=O)C

InChI

InChI=1S/C28H26N4O6/c1-13-8-18-10-23-27(5,37-15(3)33)25(35)21(31-23)9-17-7-14(2)20(29-17)12-24-28(6,38-16(4)34)26(36)22(32-24)11-19(13)30-18/h7-12,29-30H,1-6H3

InChIKey

HFZVYGBRGMEKNE-UHFFFAOYSA-N

Compound name

(12-acetyloxy-2,8,12,17-tetramethyl-3,13-dioxo-22,24-dihydroporphyrin-2-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]+	515.19252	217.8
[M+Na]+	537.17446	229.6
[M-H]-	513.17796	217.7
[M+NH4]+	532.21906	232.4
[M+K]+	553.14840	226.5
[M+H-H2O]+	497.18250	218.0
[M+HCOO]-	559.18344	229.2
[M+CH3COO]-	573.19909	225.5
[M+Na-2H]-	535.15991	215.2
[M]+	514.18469	229.2
[M]-	514.18579	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.19252

217.8

[M+Na]+

537.17446

229.6

[M-H]-

513.17796

217.7

[M+NH4]+

532.21906

232.4

[M+K]+

553.14840

226.5

[M+H-H2O]+

497.18250

218.0

[M+HCOO]-

559.18344

229.2

[M+CH3COO]-

573.19909

225.5

[M+Na-2H]-

535.15991

215.2

[M]+

514.18469

229.2

[M]-

514.18579

229.2

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

Tolyporphin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe