PubChemLite - 10589-94-3 (C32H34N4O4)

Structural Information

Molecular Formula

SMILES

CC1=CC2=CC3=C(C=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)OC)CCC(=O)OC)C)C

InChI

InChI=1S/C32H34N4O4/c1-17-11-22-14-27-19(3)23(7-9-31(37)39-5)29(35-27)16-30-24(8-10-32(38)40-6)20(4)28(36-30)15-26-18(2)12-21(34-26)13-25(17)33-22/h11-16,33-34H,7-10H2,1-6H3

InChIKey

CEPCOHFDZYMQHP-UHFFFAOYSA-N

Compound name

methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate

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]+	539.26528	232.8
[M+Na]+	561.24722	244.5
[M+NH4]+	556.29182	236.7
[M+K]+	577.22116	245.2
[M-H]-	537.25072	231.1
[M+Na-2H]-	559.23267	229.2
[M]+	538.25745	233.7
[M]-	538.25855	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.26528

232.8

[M+Na]+

561.24722

244.5

[M+NH4]+

556.29182

236.7

[M+K]+

577.22116

245.2

[M-H]-

537.25072

231.1

[M+Na-2H]-

559.23267

229.2

[M]+

538.25745

233.7

[M]-

538.25855

233.7

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

10589-94-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe