CID 135524775

(3r,4s,5r,6r)-6-[[2,3,5,6-tetrafluoro-4-[(1z,4z,9z,15z)-10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]tetrahydropyran-2,3,4,5-tetrol

Structural Information

Molecular Formula
C50H21F19N4O6
SMILES
C1=CC2=C(C3=NC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C1N2)C6=C(C(=C(C(=C6F)F)OC[C@@H]7[C@@H]([C@@H]([C@H](C(O7)O)O)O)O)F)F)C8=C(C(=C(C(=C8F)F)F)F)F)C9=C(C(=C(C(=C9F)F)F)F)F)C=C3)C1=C(C(=C(C(=C1F)F)F)F)F
InChI
InChI=1S/C50H21F19N4O6/c51-27-23(28(52)36(60)41(65)35(27)59)19-10-1-3-12(70-10)20(24-29(53)37(61)42(66)38(62)30(24)54)14-5-7-16(72-14)22(26-33(57)44(68)49(45(69)34(26)58)78-9-18-46(74)47(75)48(76)50(77)79-18)17-8-6-15(73-17)21(13-4-2-11(19)71-13)25-31(55)39(63)43(67)40(64)32(25)56/h1-8,18,46-48,50,70,73-77H,9H2/t18-,46+,47+,48-,50?/m1/s1
InChIKey
FHQSRAWOEIPJFO-PXDDQUPRSA-N
Compound name
(3R,4S,5R,6R)-6-[[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]methyl]oxane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1134.1157 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1135.1230 318.7
[M+Na]+ 1157.1049 335.9
[M-H]- 1133.1084 322.9
[M+NH4]+ 1152.1495 325.4
[M+K]+ 1173.0789 321.7
[M+H-H2O]+ 1117.1130 304.9
[M+HCOO]- 1179.1139 325.1
[M+CH3COO]- 1193.1296 326.3
[M+Na-2H]- 1155.0904 321.3
[M]+ 1134.1152 350.0
[M]- 1134.1162 350.0
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

No patent data available for this compound.