CID 16197546

3-[(1z,4z,9z,15z)-7,12-bis[1,2-bis(naphthalene-2-carbonyloxy)ethyl]-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid

Structural Information

Molecular Formula
C78H62N4O12
SMILES
CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=N5)C=C1N2)C(COC(=O)C6=CC7=CC=CC=C7C=C6)OC(=O)C8=CC9=CC=CC=C9C=C8)C)C(COC(=O)C1=CC2=CC=CC=C2C=C1)OC(=O)C1=CC2=CC=CC=C2C=C1)C)C(=C3CCC(=O)O)C)CCC(=O)O
InChI
InChI=1S/C78H62N4O12/c1-43-59(29-31-71(83)84)65-40-66-60(30-32-72(85)86)44(2)62(80-66)38-67-74(70(94-78(90)58-28-24-50-16-8-12-20-54(50)36-58)42-92-76(88)56-26-22-48-14-6-10-18-52(48)34-56)46(4)64(82-67)39-68-73(45(3)63(81-68)37-61(43)79-65)69(93-77(89)57-27-23-49-15-7-11-19-53(49)35-57)41-91-75(87)55-25-21-47-13-5-9-17-51(47)33-55/h5-28,33-40,69-70,80-81H,29-32,41-42H2,1-4H3,(H,83,84)(H,85,86)
InChIKey
QFCPMPXBWGPZBN-UHFFFAOYSA-N
Compound name
3-[7,12-bis[1,2-bis(naphthalene-2-carbonyloxy)ethyl]-18-(2-carboxyethyl)-3,8,13,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1246.4364 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1247.4437 284.8
[M+Na]+ 1269.4256 301.2
[M-H]- 1245.4291 293.6
[M+NH4]+ 1264.4702 293.2
[M+K]+ 1285.3996 287.9
[M+H-H2O]+ 1229.4337 265.0
[M+HCOO]- 1291.4346 293.4
[M+CH3COO]- 1305.4503 295.2
[M+Na-2H]- 1267.4111 289.0
[M]+ 1246.4359 334.4
[M]- 1246.4369 334.4
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

No patent data available for this compound.