CID 475152

Chembl268410

Structural Information

Molecular Formula
C78H94N4O12
SMILES
CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(COC(=O)C67CC8CC(C6)CC(C8)C7)OC(=O)C91CC2CC(C9)CC(C2)C1)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(COC(=O)C12CC3CC(C1)CC(C3)C2)OC(=O)C12CC3CC(C1)CC(C3)C2
InChI
InChI=1S/C78H94N4O12/c1-39-55(5-7-67(83)84)61-24-62-56(6-8-68(85)86)40(2)58(80-62)22-63-70(66(94-74(90)78-34-52-18-53(35-78)20-54(19-52)36-78)38-92-72(88)76-28-46-12-47(29-76)14-48(13-46)30-76)42(4)60(82-63)23-64-69(41(3)59(81-64)21-57(39)79-61)65(93-73(89)77-31-49-15-50(32-77)17-51(16-49)33-77)37-91-71(87)75-25-43-9-44(26-75)11-45(10-43)27-75/h21-24,43-54,65-66,81-82H,5-20,25-38H2,1-4H3,(H,83,84)(H,85,86)
InChIKey
GEMPPGOQLNLURO-UHFFFAOYSA-N
Compound name
3-[8,13-bis[1,2-bis(adamantane-1-carbonyloxy)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

1278.6868 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1279.6941 371.5
[M+Na]+ 1301.6760 376.3
[M-H]- 1277.6795 371.3
[M+NH4]+ 1296.7206 373.0
[M+K]+ 1317.6500 373.5
[M+H-H2O]+ 1261.6841 368.7
[M+HCOO]- 1323.6850 371.8
[M+CH3COO]- 1337.7007 370.9
[M+Na-2H]- 1299.6615 364.5
[M]+ 1278.6863 381.1
[M]- 1278.6873 381.1
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.