PubChemLite - Protoporphyrin derv. (C34H38N4O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCCO)C)C(=C3C)CCCO)C=C

InChI

InChI=1S/C34H38N4O2/c1-7-23-19(3)27-15-28-21(5)25(11-9-13-39)33(37-28)18-34-26(12-10-14-40)22(6)30(38-34)17-32-24(8-2)20(4)29(36-32)16-31(23)35-27/h7-8,15-18,35-36,39-40H,1-2,9-14H2,3-6H3

InChIKey

GQRCTANONSATER-UHFFFAOYSA-N

Compound name

3-[8,13-bis(ethenyl)-18-(3-hydroxypropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propan-1-ol

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]+	535.30678	237.4
[M+Na]+	557.28872	248.2
[M-H]-	533.29222	234.8
[M+NH4]+	552.33332	247.5
[M+K]+	573.26266	240.1
[M+H-H2O]+	517.29676	236.9
[M+HCOO]-	579.29770	247.8
[M+CH3COO]-	593.31335	242.7
[M+Na-2H]-	555.27417	229.3
[M]+	534.29895	247.1
[M]-	534.30005	247.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.30678

237.4

[M+Na]+

557.28872

248.2

[M-H]-

533.29222

234.8

[M+NH4]+

552.33332

247.5

[M+K]+

573.26266

240.1

[M+H-H2O]+

517.29676

236.9

[M+HCOO]-

579.29770

247.8

[M+CH3COO]-

593.31335

242.7

[M+Na-2H]-

555.27417

229.3

[M]+

534.29895

247.1

[M]-

534.30005

247.1

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

Protoporphyrin derv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe