CID 5485223

Benzoporphyrin d

Structural Information

Molecular Formula
C42H44N4O8
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

compound 2d structure
1
Annotation Hits

113
References

0
Patents

732.3159 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.32318 266.4
[M+Na]+ 755.30512 277.6
[M-H]- 731.30862 266.7
[M+NH4]+ 750.34972 269.9
[M+K]+ 771.27906 266.7
[M+H-H2O]+ 715.31316 245.2
[M+HCOO]- 777.31410 270.8
[M+CH3COO]- 791.32975 273.7
[M+Na-2H]- 753.29057 258.6
[M]+ 732.31535 289.4
[M]- 732.31645 289.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe