Schembl8078725 (C32H34N4O4)

Structural Information

Molecular Formula

SMILES

CC1=CC2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=CC(=N5)C=C1N2)C)C)CCC(=O)OC)CCC(=O)OC)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/h11-16,33,35H,7-10H2,1-6H3

InChIKey

CDCLYCVCDWIQIO-UHFFFAOYSA-N

Compound name

methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22-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]+	539.265276	232.1
[M+Na]+	561.247218	241.5
[M-H]-	537.250724	231.7
[M+NH4]+	556.291823	242.4
[M+K]+	577.221158	237.7
[M+H-H2O]+	521.255260	231.4
[M+HCOO]-	583.256201	244.3
[M+CH3COO]-	597.271851	238.3
[M+Na-2H]-	559.232666	225.7
[M]+	538.25745142	244.9
[M]-	538.25854858	244.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.265276

232.1

[M+Na]+

561.247218

241.5

[M-H]-

537.250724

231.7

[M+NH4]+

556.291823

242.4

[M+K]+

577.221158

237.7

[M+H-H2O]+

521.255260

231.4

[M+HCOO]-

583.256201

244.3

[M+CH3COO]-

597.271851

238.3

[M+Na-2H]-

559.232666

225.7

[M]+

538.25745142

244.9

[M]-

538.25854858

244.9

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

Schembl8078725

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe