CID 6321185

Znii(taspp)

Structural Information

Molecular Formula
C68H86N12O8S4
SMILES
CCN(CC)CCNS(=O)(=O)C1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)NCCN(CC)CC)C8=CC=C(C=C8)S(=O)(=O)NCCN(CC)CC)C9=CC=C(C=C9)S(=O)(=O)NCCN(CC)CC)N3
InChI
InChI=1S/C68H86N12O8S4/c1-9-77(10-2)45-41-69-89(81,82)53-25-17-49(18-26-53)65-57-33-35-59(73-57)66(50-19-27-54(28-20-50)90(83,84)70-42-46-78(11-3)12-4)61-37-39-63(75-61)68(52-23-31-56(32-24-52)92(87,88)72-44-48-80(15-7)16-8)64-40-38-62(76-64)67(60-36-34-58(65)74-60)51-21-29-55(30-22-51)91(85,86)71-43-47-79(13-5)14-6/h17-40,69-74H,9-16,41-48H2,1-8H3
InChIKey
JOAQNRXVDFTBJF-UHFFFAOYSA-N
Compound name
N-[2-(diethylamino)ethyl]-4-[10,15,20-tris[4-[2-(diethylamino)ethylsulfamoyl]phenyl]-21,24-dihydroporphyrin-5-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1326.5575 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1327.5648 334.8
[M+Na]+ 1349.5467 354.5
[M-H]- 1325.5502 341.5
[M+NH4]+ 1344.5913 343.9
[M+K]+ 1365.5207 340.7
[M+H-H2O]+ 1309.5548 314.9
[M+HCOO]- 1371.5557 342.6
[M+CH3COO]- 1385.5714 343.0
[M+Na-2H]- 1347.5322 346.3
[M]+ 1326.5570 392.6
[M]- 1326.5580 392.6
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.