PubChemLite - Tolyporphin a (C40H46N4O10)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H](C[C@H](C(O1)[C@]2(C3=CC4=CC(=C(N4)C=C5C(=O)[C@@](C(=N5)C=C6C(=CC(=CC(=N3)C2=O)N6)C)(C)C7[C@@H](C[C@H]([C@H](O7)C)O)OC(=O)C)C)C)OC(=O)C)O

InChI

InChI=1S/C40H46N4O10/c1-17-10-24-12-33-39(7,37-31(53-21(5)45)15-29(47)19(3)51-37)35(49)27(43-33)11-23-9-18(2)26(41-23)14-34-40(8,36(50)28(44-34)13-25(17)42-24)38-32(54-22(6)46)16-30(48)20(4)52-38/h9-14,19-20,29-32,37-38,41-42,47-48H,15-16H2,1-8H3/t19-,20-,29-,30-,31-,32-,37?,38?,39+,40+/m1/s1

InChIKey

RQOFTLFCRJDAJR-OKVZEMHRSA-N

Compound name

[(3R,5R,6R)-2-[(2R,12R)-12-[(3R,5R,6R)-3-acetyloxy-5-hydroxy-6-methyloxan-2-yl]-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]+	743.32868	253.4
[M+Na]+	765.31062	262.1
[M-H]-	741.31412	251.8
[M+NH4]+	760.35522	255.8
[M+K]+	781.28456	254.5
[M+H-H2O]+	725.31866	236.0
[M+HCOO]-	787.31960	257.0
[M+CH3COO]-	801.33525	260.3
[M+Na-2H]-	763.29607	249.6
[M]+	742.32085	268.7
[M]-	742.32195	268.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.32868

253.4

[M+Na]+

765.31062

262.1

[M-H]-

741.31412

251.8

[M+NH4]+

760.35522

255.8

[M+K]+

781.28456

254.5

[M+H-H2O]+

725.31866

236.0

[M+HCOO]-

787.31960

257.0

[M+CH3COO]-

801.33525

260.3

[M+Na-2H]-

763.29607

249.6

[M]+

742.32085

268.7

[M]-

742.32195

268.7

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

Tolyporphin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe