CID 481537

Meso-tetra[(acetylamino)sulfonyl]phenylporphine deriv

Structural Information

Molecular Formula
C52H42N8O12S4
SMILES
CC(=O)NS(=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)NC(=O)C)C8=CC=C(C=C8)S(=O)(=O)NC(=O)C)C9=CC=C(C=C9)S(=O)(=O)NC(=O)C)N3
InChI
InChI=1S/C52H42N8O12S4/c1-29(61)57-73(65,66)37-13-5-33(6-14-37)49-41-21-23-43(53-41)50(34-7-15-38(16-8-34)74(67,68)58-30(2)62)45-25-27-47(55-45)52(36-11-19-40(20-12-36)76(71,72)60-32(4)64)48-28-26-46(56-48)51(44-24-22-42(49)54-44)35-9-17-39(18-10-35)75(69,70)59-31(3)63/h5-28,53-54H,1-4H3,(H,57,61)(H,58,62)(H,59,63)(H,60,64)
InChIKey
LHYKVIRQWBUXQD-UHFFFAOYSA-N
Compound name
N-[4-[10,15,20-tris[4-(acetylsulfamoyl)phenyl]-21,24-dihydroporphyrin-5-yl]phenyl]sulfonylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1098.1805 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1099.1878 279.6
[M+Na]+ 1121.1697 299.3
[M-H]- 1097.1732 286.9
[M+NH4]+ 1116.2143 288.8
[M+K]+ 1137.1437 285.2
[M+H-H2O]+ 1081.1778 260.6
[M+HCOO]- 1143.1787 288.9
[M+CH3COO]- 1157.1944 290.8
[M+Na-2H]- 1119.1552 283.8
[M]+ 1098.1800 331.7
[M]- 1098.1810 331.7
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.