PubChemLite - Benzoporphyrin d (C42H44N4O8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1C(=CC=C2C1(C3=CC4=C(C(=C(N4)C=C5C(=C(C(=N5)C=C6C(=C(C(=CC2=N3)N6)C)CCC(=O)O)CCC(=O)O)C)C)C=C)C)C(=O)OCC

InChI

InChI=1S/C42H44N4O8/c1-8-24-21(4)29-17-30-22(5)25(12-15-37(47)48)32(43-30)19-33-26(13-16-38(49)50)23(6)31(44-33)18-35-28-14-11-27(40(51)53-9-2)39(41(52)54-10-3)42(28,7)36(46-35)20-34(24)45-29/h8,11,14,17-20,39,44-45H,1,9-10,12-13,15-16H2,2-7H3,(H,47,48)(H,49,50)

InChIKey

UYFSAPNRJIQXGN-UHFFFAOYSA-N

Compound name

3-[9-(2-carboxyethyl)-15-ethenyl-20,21-bis(ethoxycarbonyl)-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,21,23-dodecaen-5-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]+	733.32318	265.8
[M+Na]+	755.30512	272.5
[M+NH4]+	750.34972	269.1
[M+K]+	771.27906	270.4
[M-H]-	731.30862	265.2
[M+Na-2H]-	753.29057	264.2
[M]+	732.31535	267.6
[M]-	732.31645	267.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

733.32318

265.8

[M+Na]+

755.30512

272.5

[M+NH4]+

750.34972

269.1

[M+K]+

771.27906

270.4

[M-H]-

731.30862

265.2

[M+Na-2H]-

753.29057

264.2

[M]+

732.31535

267.6

[M]-

732.31645

267.6

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

Benzoporphyrin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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