CID 135524777

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

Structural Information

Molecular Formula
C51H40N4O7
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)C(=O)OC[C@@H]9[C@@H]([C@@H]([C@H](C(O9)O)O)O)O)C=C4)C1=CC=CC=C1)N3
InChI
InChI=1S/C51H40N4O7/c56-47-42(62-51(60)49(58)48(47)57)28-61-50(59)33-18-16-32(17-19-33)46-40-26-24-38(54-40)44(30-12-6-2-7-13-30)36-22-20-34(52-36)43(29-10-4-1-5-11-29)35-21-23-37(53-35)45(31-14-8-3-9-15-31)39-25-27-41(46)55-39/h1-27,42,47-49,51-52,55-58,60H,28H2/t42-,47+,48+,49-,51?/m1/s1
InChIKey
NPZBDNQDMFTBAK-YPONXHBKSA-N
Compound name
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

820.2897 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.29698 257.9
[M+Na]+ 843.27892 272.9
[M-H]- 819.28242 259.6
[M+NH4]+ 838.32352 263.6
[M+K]+ 859.25286 265.1
[M+H-H2O]+ 803.28696 235.9
[M+HCOO]- 865.28790 264.5
[M+CH3COO]- 879.30355 267.3
[M+Na-2H]- 841.26437 254.4
[M]+ 820.28915 290.2
[M]- 820.29025 290.2
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.