CID 86287614

Redaporfin

Structural Information

Molecular Formula
C48H38F8N8O8S4
SMILES
CNS(=O)(=O)C1=C(C(=C(C=C1)F)C2=C3CCC(=N3)C(=C4C=CC(=C(C5=NC(=C(C6=CC=C2N6)C7=C(C=CC(=C7F)S(=O)(=O)NC)F)CC5)C8=C(C=CC(=C8F)S(=O)(=O)NC)F)N4)C9=C(C=CC(=C9F)S(=O)(=O)NC)F)F
InChI
InChI=1S/C48H38F8N8O8S4/c1-57-73(65,66)33-17-5-21(49)37(45(33)53)41-25-9-11-27(61-25)42(38-22(50)6-18-34(46(38)54)74(67,68)58-2)29-13-15-31(63-29)44(40-24(52)8-20-36(48(40)56)76(71,72)60-4)32-16-14-30(64-32)43(28-12-10-26(41)62-28)39-23(51)7-19-35(47(39)55)75(69,70)59-3/h5-9,11,14,16-20,57-61,64H,10,12-13,15H2,1-4H3
InChIKey
CKRVBMUJCFKRND-UHFFFAOYSA-N
Compound name
2,4-difluoro-N-methyl-3-[10,15,20-tris[2,6-difluoro-3-(methylsulfamoyl)phenyl]-2,3,12,13,22,24-hexahydroporphyrin-5-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

93
Patents

1134.1567 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1135.1640 213.6
[M+Na]+ 1157.1459 219.6
[M+NH4]+ 1152.1905 217.8
[M+K]+ 1173.1199 224.1
[M-H]- 1133.1494 215.9
[M+Na-2H]- 1155.1314 226.6
[M]+ 1134.1562 216.3
[M]- 1134.1572 216.3
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

patents stripe