CID 16133710

[(2r,3s,4r,5r)-2,3,5-triacetoxy-6-[4-[(5z,10z,14z,19z)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]tetrahydropyran-4-yl] acetate

Structural Information

Molecular Formula
C57H46N4O10
SMILES
CC(=O)O[C@H]1[C@@H]([C@H](OC([C@@H]1OC(=O)C)OC2=CC=C(C=C2)C3=C4C=CC(=N4)C(=C5C=CC(=C(C6=NC(=C(C7=CC=C3N7)C8=CC=CC=C8)C=C6)C9=CC=CC=C9)N5)C1=CC=CC=C1)OC(=O)C)OC(=O)C
InChI
InChI=1S/C57H46N4O10/c1-32(62)66-53-54(67-33(2)63)56(69-35(4)65)71-57(55(53)68-34(3)64)70-40-22-20-39(21-23-40)52-47-30-28-45(60-47)50(37-16-10-6-11-17-37)43-26-24-41(58-43)49(36-14-8-5-9-15-36)42-25-27-44(59-42)51(38-18-12-7-13-19-38)46-29-31-48(52)61-46/h5-31,53-58,61H,1-4H3/t53-,54-,55+,56-,57?/m0/s1
InChIKey
PNPKDVHDSMDWQT-OPNMCELYSA-N
Compound name
[(2R,3S,4R,5R)-2,3,5-triacetyloxy-6-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]oxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

946.3214 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.32868 267.6
[M+Na]+ 969.31062 281.9
[M-H]- 945.31412 272.1
[M+NH4]+ 964.35522 273.7
[M+K]+ 985.28456 270.8
[M+H-H2O]+ 929.31866 245.3
[M+HCOO]- 991.31960 274.4
[M+CH3COO]- 1005.3353 277.0
[M+Na-2H]- 967.29607 266.4
[M]+ 946.32085 304.6
[M]- 946.32195 304.6
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.