PubChemLite - Chlorophyllin ligand (C34H34N4O6)

Structural Information

Molecular Formula

SMILES

CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)O)CC(=O)O)CCC(=O)O)C)C)C=C)C

InChI

InChI=1S/C34H34N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,35-36H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)

InChIKey

JILSSPXCELIOIC-UHFFFAOYSA-N

Compound name

18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-22,23-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]+	595.25514	246.3
[M+Na]+	617.23708	254.3
[M-H]-	593.24058	243.4
[M+NH4]+	612.28168	252.4
[M+K]+	633.21102	250.5
[M+H-H2O]+	577.24512	248.1
[M+HCOO]-	639.24606	252.7
[M+CH3COO]-	653.26171	250.1
[M+Na-2H]-	615.22253	236.7
[M]+	594.24731	256.9
[M]-	594.24841	256.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.25514

246.3

[M+Na]+

617.23708

254.3

[M-H]-

593.24058

243.4

[M+NH4]+

612.28168

252.4

[M+K]+

633.21102

250.5

[M+H-H2O]+

577.24512

248.1

[M+HCOO]-

639.24606

252.7

[M+CH3COO]-

653.26171

250.1

[M+Na-2H]-

615.22253

236.7

[M]+

594.24731

256.9

[M]-

594.24841

256.9

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

Chlorophyllin ligand

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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