CID 25075868

Sinoporphyrin sodium

Structural Information

Molecular Formula
C68H70N8O9
SMILES
CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)OC(C)C6=C(C7=CC8=C(C(=C(N8)C=C9C(=C(C(=N9)C=C1C(=C(C(=N1)C=C6N7)C)CCC(=O)O)CCC(=O)O)C)C)C=C)C
InChI
InChI=1S/C68H70N8O9/c1-13-41-31(3)47-23-49-33(5)43(15-19-63(77)78)57(71-49)29-59-45(17-21-65(81)82)35(7)51(73-59)27-61-67(37(9)53(75-61)25-55(41)69-47)39(11)85-40(12)68-38(10)54-26-56-42(14-2)32(4)48(70-56)24-50-34(6)44(16-20-64(79)80)58(72-50)30-60-46(18-22-66(83)84)36(8)52(74-60)28-62(68)76-54/h13-14,23-30,39-40,69-70,75-76H,1-2,15-22H2,3-12H3,(H,77,78)(H,79,80)(H,81,82)(H,83,84)
InChIKey
QAWKMJMOGALVGO-UHFFFAOYSA-N
Compound name
3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethenyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-8-ethenyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

43
References

0
Patents

1142.5266 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1143.5339 338.4
[M+Na]+ 1165.5158 348.7
[M+NH4]+ 1160.5604 344.4
[M+K]+ 1181.4898 345.1
[M-H]- 1141.5193 344.0
[M+Na-2H]- 1163.5013 329.6
[M]+ 1142.5261 344.1
[M]- 1142.5271 344.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.