CID 135524773

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

Structural Information

Molecular Formula
C56H40F4N4O7
SMILES
C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=C(C=C8)OC9=C(C(=C(C(=C9F)F)OC[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)F)F)C=C4)C1=CC=CC=C1)N3
InChI
InChI=1S/C56H40F4N4O7/c57-47-49(59)55(50(60)48(58)54(47)69-28-42-51(65)52(66)53(67)56(68)71-42)70-33-18-16-32(17-19-33)46-40-26-24-38(63-40)44(30-12-6-2-7-13-30)36-22-20-34(61-36)43(29-10-4-1-5-11-29)35-21-23-37(62-35)45(31-14-8-3-9-15-31)39-25-27-41(46)64-39/h1-27,42,51-53,56,61,64-68H,28H2/t42-,51+,52+,53-,56?/m1/s1
InChIKey
FNTALFXXKUAKEF-ABWUEQFCSA-N
Compound name
(3R,4S,5R,6R)-6-[[2,3,5,6-tetrafluoro-4-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]phenoxy]methyl]oxane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

956.2833 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.29058 273.8
[M+Na]+ 979.27252 291.2
[M-H]- 955.27602 277.0
[M+NH4]+ 974.31712 280.6
[M+K]+ 995.24646 280.7
[M+H-H2O]+ 939.28056 253.3
[M+HCOO]- 1001.2815 281.2
[M+CH3COO]- 1015.2972 283.5
[M+Na-2H]- 977.25797 273.2
[M]+ 956.28275 309.3
[M]- 956.28385 309.3
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.