CID 57166

3-[13-[1-[1-[8,12-bis(2-carboxyethyl)-17-(1-hydroxyethyl)-3,7,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

Structural Information

Molecular Formula
C68H74N8O11
SMILES
CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)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)O)C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O
InChI
InChI=1S/C68H74N8O11/c1-29-41(13-17-61(79)80)53-28-56-44(16-20-64(85)86)32(4)48(72-56)24-59-68(36(8)52(76-59)25-58-65(37(9)77)33(5)49(73-58)21-45(29)69-53)40(12)87-39(11)67-35(7)50-22-46-30(2)42(14-18-62(81)82)54(70-46)27-55-43(15-19-63(83)84)31(3)47(71-55)23-57-66(38(10)78)34(6)51(74-57)26-60(67)75-50/h21-28,37-40,73-78H,13-20H2,1-12H3,(H,79,80)(H,81,82)(H,83,84)(H,85,86)
InChIKey
UZFPOOOQHWICKY-UHFFFAOYSA-N
Compound name
3-[13-[1-[1-[8,12-bis(2-carboxyethyl)-17-(1-hydroxyethyl)-3,7,13,18-tetramethyl-21,24-dihydroporphyrin-2-yl]ethoxy]ethyl]-18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

1178.5477 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1179.5550 345.0
[M+Na]+ 1201.5369 355.7
[M+NH4]+ 1196.5815 351.4
[M+K]+ 1217.5109 351.9
[M-H]- 1177.5404 351.1
[M+Na-2H]- 1199.5224 337.3
[M]+ 1178.5472 351.2
[M]- 1178.5482 351.2
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

No patent data available for this compound.