PubChemLite - Nickel meso formyl etioporphyrin (C33H38N4O)

Structural Information

Molecular Formula

SMILES

CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C(=CO)C5=NC(=CC1=N2)C(=C5CC)C)C)CC)C)CC)C

InChI

InChI=1S/C33H38N4O/c1-9-21-18(6)27-14-31-23(11-3)20(8)32(37-31)25(16-38)33-24(12-4)19(7)28(36-33)15-30-22(10-2)17(5)26(34-30)13-29(21)35-27/h13-16,35,38H,9-12H2,1-8H3

InChIKey

LGJHBRYBCHCEBH-UHFFFAOYSA-N

Compound name

(3,8,13,18-tetraethyl-2,7,12,17-tetramethyl-23H-porphyrin-5-ylidene)methanol

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]+	507.31185	233.8
[M+Na]+	529.29379	245.3
[M-H]-	505.29729	232.9
[M+NH4]+	524.33839	246.5
[M+K]+	545.26773	237.9
[M+H-H2O]+	489.30183	233.1
[M+HCOO]-	551.30277	244.3
[M+CH3COO]-	565.31842	240.2
[M+Na-2H]-	527.27924	223.8
[M]+	506.30402	243.3
[M]-	506.30512	243.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.31185

233.8

[M+Na]+

529.29379

245.3

[M-H]-

505.29729

232.9

[M+NH4]+

524.33839

246.5

[M+K]+

545.26773

237.9

[M+H-H2O]+

489.30183

233.1

[M+HCOO]-

551.30277

244.3

[M+CH3COO]-

565.31842

240.2

[M+Na-2H]-

527.27924

223.8

[M]+

506.30402

243.3

[M]-

506.30512

243.3

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

Nickel meso formyl etioporphyrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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