PubChemLite - Deuteroporphyrin ix 2,4 bis ethylene glycol (C34H38N4O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(CO)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(CO)O

InChI

InChI=1S/C34H38N4O8/c1-15-19(5-7-31(43)44)25-12-26-20(6-8-32(45)46)16(2)22(36-26)10-27-34(30(42)14-40)18(4)24(38-27)11-28-33(29(41)13-39)17(3)23(37-28)9-21(15)35-25/h9-12,29-30,37-42H,5-8,13-14H2,1-4H3,(H,43,44)(H,45,46)

InChIKey

XKEATSOEGBGLLF-UHFFFAOYSA-N

Compound name

3-[18-(2-carboxyethyl)-8,13-bis(1,2-dihydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

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]+	631.27628	255.5
[M+Na]+	653.25822	265.6
[M-H]-	629.26172	253.9
[M+NH4]+	648.30282	258.4
[M+K]+	669.23216	259.0
[M+H-H2O]+	613.26626	233.7
[M+HCOO]-	675.26720	259.4
[M+CH3COO]-	689.28285	262.5
[M+Na-2H]-	651.24367	246.4
[M]+	630.26845	275.9
[M]-	630.26955	275.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.27628

255.5

[M+Na]+

653.25822

265.6

[M-H]-

629.26172

253.9

[M+NH4]+

648.30282

258.4

[M+K]+

669.23216

259.0

[M+H-H2O]+

613.26626

233.7

[M+HCOO]-

675.26720

259.4

[M+CH3COO]-

689.28285

262.5

[M+Na-2H]-

651.24367

246.4

[M]+

630.26845

275.9

[M]-

630.26955

275.9

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

Deuteroporphyrin ix 2,4 bis ethylene glycol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe