CID 6914339

[v(taspp)(o)]

Structural Information

Molecular Formula
C70H94N12O8S4
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)C/C=C\C(=C/C=C)\S(=O)(=O)NCCN(CC)CC)C7=CC=C(C=C7)S(=O)(=O)NCCN(CC)CC)C/C=C\C(=C/C=C)\S(=O)(=O)NCCN(CC)CC)N3
InChI
InChI=1S/C70H94N12O8S4/c1-11-23-55(91(83,84)71-45-49-79(13-3)14-4)25-21-27-59-61-37-41-65(75-61)69(53-29-33-57(34-30-53)93(87,88)73-47-51-81(17-7)18-8)67-43-39-63(77-67)60(28-22-26-56(24-12-2)92(85,86)72-46-50-80(15-5)16-6)64-40-44-68(78-64)70(66-42-38-62(59)76-66)54-31-35-58(36-32-54)94(89,90)74-48-52-82(19-9)20-10/h11-12,21-26,29-44,71-76H,1-2,13-20,27-28,45-52H2,3-10H3/b25-21-,26-22-,55-23+,56-24+,61-59?,62-59?,63-60?,64-60?,69-65?,69-67?,70-66?,70-68?
InChIKey
YUEXNNWWOIAYLP-WEXIYLATSA-N
Compound name
4-[10,20-bis[(2Z,4E)-4-[2-(diethylamino)ethylsulfamoyl]hepta-2,4,6-trienyl]-15-[4-[2-(diethylamino)ethylsulfamoyl]phenyl]-21,24-dihydroporphyrin-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1358.62 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1359.6273 337.3
[M+Na]+ 1381.6092 354.2
[M-H]- 1357.6127 343.4
[M+NH4]+ 1376.6538 345.3
[M+K]+ 1397.5832 340.6
[M+H-H2O]+ 1341.6173 317.0
[M+HCOO]- 1403.6182 343.9
[M+CH3COO]- 1417.6339 344.4
[M+Na-2H]- 1379.5947 349.5
[M]+ 1358.6195 392.5
[M]- 1358.6205 392.5
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.