PubChemLite - (5z,10z,14z,19z)-18-(2-carboxyethyl)-7-ethyl-3,8,13,17-tetramethyl-12-vinyl-21,23-dihydroporphyrin-2-carboxylic acid (C32H32N4O4)

Structural Information

Molecular Formula

SMILES

CCC1=C(C2=NC1=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=C2)N5)C=C)C)C)CCC(=O)O)C(=O)O)C)C

InChI

InChI=1S/C32H32N4O4/c1-7-19-15(3)22-11-23-17(5)21(9-10-30(37)38)28(35-23)14-29-31(32(39)40)18(6)25(36-29)13-27-20(8-2)16(4)24(34-27)12-26(19)33-22/h7,11-14,33,36H,1,8-10H2,2-6H3,(H,37,38)(H,39,40)

InChIKey

PCFGUEGKJMWTNP-UHFFFAOYSA-N

Compound name

18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-carboxylic 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]+	537.24968	233.8
[M+Na]+	559.23162	243.9
[M-H]-	535.23512	231.9
[M+NH4]+	554.27622	243.2
[M+K]+	575.20556	238.6
[M+H-H2O]+	519.23966	234.7
[M+HCOO]-	581.24060	243.2
[M+CH3COO]-	595.25625	239.4
[M+Na-2H]-	557.21707	225.8
[M]+	536.24185	243.9
[M]-	536.24295	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.24968

233.8

[M+Na]+

559.23162

243.9

[M-H]-

535.23512

231.9

[M+NH4]+

554.27622

243.2

[M+K]+

575.20556

238.6

[M+H-H2O]+

519.23966

234.7

[M+HCOO]-

581.24060

243.2

[M+CH3COO]-

595.25625

239.4

[M+Na-2H]-

557.21707

225.8

[M]+

536.24185

243.9

[M]-

536.24295

243.9

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

(5z,10z,14z,19z)-18-(2-carboxyethyl)-7-ethyl-3,8,13,17-tetramethyl-12-vinyl-21,23-dihydroporphyrin-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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