PubChemLite - 21h,23h-porphine-2,18-dipropanoic acid, 8,13-diethyl-3,7,12,17,23-pentamethyl (C35H40N4O4)

Structural Information

Molecular Formula

SMILES

CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5C)C=C1N2)C)CC)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C

InChI

InChI=1S/C35H40N4O4/c1-8-22-18(3)26-14-27-19(4)24(10-12-34(40)41)29(36-27)15-30-25(11-13-35(42)43)20(5)28(38-30)16-33-23(9-2)21(6)32(39(33)7)17-31(22)37-26/h14-17,37H,8-13H2,1-7H3,(H,40,41)(H,42,43)

InChIKey

XODZICXILWCPBD-UHFFFAOYSA-N

Compound name

3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,22-pentamethyl-23H-porphyrin-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]+	581.31221	248.0
[M+Na]+	603.29415	257.5
[M-H]-	579.29765	246.9
[M+NH4]+	598.33875	256.5
[M+K]+	619.26809	252.7
[M+H-H2O]+	563.30219	248.3
[M+HCOO]-	625.30313	257.4
[M+CH3COO]-	639.31878	253.0
[M+Na-2H]-	601.27960	238.1
[M]+	580.30438	261.1
[M]-	580.30548	261.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.31221

248.0

[M+Na]+

603.29415

257.5

[M-H]-

579.29765

246.9

[M+NH4]+

598.33875

256.5

[M+K]+

619.26809

252.7

[M+H-H2O]+

563.30219

248.3

[M+HCOO]-

625.30313

257.4

[M+CH3COO]-

639.31878

253.0

[M+Na-2H]-

601.27960

238.1

[M]+

580.30438

261.1

[M]-

580.30548

261.1

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

21h,23h-porphine-2,18-dipropanoic acid, 8,13-diethyl-3,7,12,17,23-pentamethyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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