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 310.0
[M+Na]+ 1165.5158 325.9
[M-H]- 1141.5193 313.0
[M+NH4]+ 1160.5604 315.7
[M+K]+ 1181.4898 316.1
[M+H-H2O]+ 1125.5239 290.7
[M+HCOO]- 1187.5248 315.1
[M+CH3COO]- 1201.5405 316.1
[M+Na-2H]- 1163.5013 292.4
[M]+ 1142.5261 342.9
[M]- 1142.5271 342.9
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.