CID 16130506

5,10,15,20-tetrakis(4-{[(methoxycarbonyl)methy)]oxycarbonyl}phenyl)-21h,23h-porphine

Structural Information

Molecular Formula
C60H46N4O16
SMILES
COC(=O)COC(=O)C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)OCC(=O)OC)C8=CC=C(C=C8)C(=O)OCC(=O)OC)C=C4)C9=CC=C(C=C9)C(=O)OCC(=O)OC)N3
InChI
InChI=1S/C60H46N4O16/c1-73-49(65)29-77-57(69)37-13-5-33(6-14-37)53-41-21-23-43(61-41)54(34-7-15-38(16-8-34)58(70)78-30-50(66)74-2)45-25-27-47(63-45)56(36-11-19-40(20-12-36)60(72)80-32-52(68)76-4)48-28-26-46(64-48)55(44-24-22-42(53)62-44)35-9-17-39(18-10-35)59(71)79-31-51(67)75-3/h5-28,61,64H,29-32H2,1-4H3
InChIKey
HGUHMLTUPRFHCS-UHFFFAOYSA-N
Compound name
(2-methoxy-2-oxoethyl) 4-[10,15,20-tris[4-(2-methoxy-2-oxoethoxy)carbonylphenyl]-21,23-dihydroporphyrin-5-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1078.2909 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1079.2982 276.5
[M+Na]+ 1101.2801 289.1
[M-H]- 1077.2836 283.2
[M+NH4]+ 1096.3247 282.5
[M+K]+ 1117.2541 275.2
[M+H-H2O]+ 1061.2882 252.1
[M+HCOO]- 1123.2891 282.9
[M+CH3COO]- 1137.3048 285.2
[M+Na-2H]- 1099.2656 275.8
[M]+ 1078.2904 316.1
[M]- 1078.2914 316.1
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.