CID 25074421

Chembl442513

Structural Information

Molecular Formula
C70H74N8O12
SMILES
CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(COC(=O)C6=CC=C(C=C6)N(C)C)OC(=O)C7=CC=C(C=C7)N(C)C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(COC(=O)C8=CC=C(C=C8)N(C)C)OC(=O)C9=CC=C(C=C9)N(C)C
InChI
InChI=1S/C70H74N8O12/c1-39-51(29-31-63(79)80)57-36-58-52(30-32-64(81)82)40(2)54(72-58)34-59-66(62(90-70(86)46-19-27-50(28-20-46)78(11)12)38-88-68(84)44-15-23-48(24-16-44)76(7)8)42(4)56(74-59)35-60-65(41(3)55(73-60)33-53(39)71-57)61(89-69(85)45-17-25-49(26-18-45)77(9)10)37-87-67(83)43-13-21-47(22-14-43)75(5)6/h13-28,33-36,61-62,73-74H,29-32,37-38H2,1-12H3,(H,79,80)(H,81,82)
InChIKey
UFIPNLVHBZEYEG-UHFFFAOYSA-N
Compound name
3-[8,13-bis[1,2-bis[[4-(dimethylamino)benzoyl]oxy]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1218.5426 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1219.5499 320.0
[M+Na]+ 1241.5318 332.9
[M-H]- 1217.5353 329.6
[M+NH4]+ 1236.5764 327.5
[M+K]+ 1257.5058 319.2
[M+H-H2O]+ 1201.5399 294.9
[M+HCOO]- 1263.5408 326.7
[M+CH3COO]- 1277.5565 327.7
[M+Na-2H]- 1239.5173 332.6
[M]+ 1218.5421 374.6
[M]- 1218.5431 374.6
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.