CID 135524770

6-[4-(10,15,20-triphenyl-porphyrin-5-yl)-phenoxy]-tetrahydro-pyran-2,3,4,5-tetraol

Structural Information

Molecular Formula
C49H38N4O6
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@@H]([C@H]([C@@H]([C@H](O9)O)O)O)O)C=C4)C1=CC=CC=C1)N3
InChI
InChI=1S/C49H38N4O6/c54-45-46(55)48(57)59-49(47(45)56)58-32-18-16-31(17-19-32)44-39-26-24-37(52-39)42(29-12-6-2-7-13-29)35-22-20-33(50-35)41(28-10-4-1-5-11-28)34-21-23-36(51-34)43(30-14-8-3-9-15-30)38-25-27-40(44)53-38/h1-27,45-50,53-57H/t45-,46-,47+,48-,49?/m0/s1
InChIKey
IOHWNZIVVWGONW-GDTFQNOQSA-N
Compound name
(2S,3S,4S,5R)-6-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]oxane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

778.2791 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.28638 254.9
[M+Na]+ 801.26832 270.2
[M-H]- 777.27182 256.0
[M+NH4]+ 796.31292 260.5
[M+K]+ 817.24226 262.9
[M+H-H2O]+ 761.27636 233.3
[M+HCOO]- 823.27730 261.5
[M+CH3COO]- 837.29295 264.4
[M+Na-2H]- 799.25377 250.7
[M]+ 778.27855 285.6
[M]- 778.27965 285.6
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.