PubChemLite - Deuteroporphyrin ix 2-vinyl, 4-hydroxymethyl (C33H34N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=N5)C=C1N2)CO)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)O

InChI

InChI=1S/C33H34N4O5/c1-6-20-16(2)24-11-25-17(3)21(7-9-32(39)40)29(35-25)14-30-22(8-10-33(41)42)18(4)26(36-30)13-31-23(15-38)19(5)27(37-31)12-28(20)34-24/h6,11-14,34,36,38H,1,7-10,15H2,2-5H3,(H,39,40)(H,41,42)

InChIKey

KSCXGHPEGYLZLJ-UHFFFAOYSA-N

Compound name

3-[18-(2-carboxyethyl)-12-ethenyl-7-(hydroxymethyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-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]+	567.26018	239.6
[M+Na]+	589.24212	248.2
[M-H]-	565.24562	236.4
[M+NH4]+	584.28672	247.0
[M+K]+	605.21606	243.4
[M+H-H2O]+	549.25016	240.7
[M+HCOO]-	611.25110	247.3
[M+CH3COO]-	625.26675	244.0
[M+Na-2H]-	587.22757	231.4
[M]+	566.25235	249.6
[M]-	566.25345	249.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.26018

239.6

[M+Na]+

589.24212

248.2

[M-H]-

565.24562

236.4

[M+NH4]+

584.28672

247.0

[M+K]+

605.21606

243.4

[M+H-H2O]+

549.25016

240.7

[M+HCOO]-

611.25110

247.3

[M+CH3COO]-

625.26675

244.0

[M+Na-2H]-

587.22757

231.4

[M]+

566.25235

249.6

[M]-

566.25345

249.6

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

Deuteroporphyrin ix 2-vinyl, 4-hydroxymethyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe