PubChemLite - Tolyporphin b (C38H44N4O9)

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)C7C(CC(C(O7)C)O)OC(=O)C)C)C)O)O

InChI

InChI=1S/C38H44N4O9/c1-16-9-22-11-31-37(6,35-29(46)14-27(44)18(3)49-35)33(47)25(41-31)10-21-8-17(2)24(39-21)13-32-38(7,34(48)26(42-32)12-23(16)40-22)36-30(51-20(5)43)15-28(45)19(4)50-36/h8-13,18-19,27-30,35-36,39-40,44-46H,14-15H2,1-7H3

InChIKey

LXLDOKHNFJEFAC-UHFFFAOYSA-N

Compound name

[2-[12-(3,5-dihydroxy-6-methyloxan-2-yl)-2,7,12,18-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]+	701.31813	250.1
[M+Na]+	723.30007	259.1
[M-H]-	699.30357	247.5
[M+NH4]+	718.34467	252.3
[M+K]+	739.27401	252.6
[M+H-H2O]+	683.30811	232.8
[M+HCOO]-	745.30905	253.6
[M+CH3COO]-	759.32470	257.0
[M+Na-2H]-	721.28552	245.4
[M]+	700.31030	263.6
[M]-	700.31140	263.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.31813

250.1

[M+Na]+

723.30007

259.1

[M-H]-

699.30357

247.5

[M+NH4]+

718.34467

252.3

[M+K]+

739.27401

252.6

[M+H-H2O]+

683.30811

232.8

[M+HCOO]-

745.30905

253.6

[M+CH3COO]-

759.32470

257.0

[M+Na-2H]-

721.28552

245.4

[M]+

700.31030

263.6

[M]-

700.31140

263.6

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

Tolyporphin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe