CID 135524778

4-(10,15,20-triphenyl-porphyrin-5-yl)-benzoic acid, 3,4,5-trihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethyl ester

Structural Information

Molecular Formula
C52H42N4O7
SMILES
CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C2=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)O)O)O
InChI
InChI=1S/C52H42N4O7/c1-61-52-50(59)49(58)48(57)43(63-52)29-62-51(60)34-19-17-33(18-20-34)47-41-27-25-39(55-41)45(31-13-7-3-8-14-31)37-23-21-35(53-37)44(30-11-5-2-6-12-30)36-22-24-38(54-36)46(32-15-9-4-10-16-32)40-26-28-42(47)56-40/h2-28,43,48-50,52-53,56-59H,29H2,1H3/t43-,48+,49+,50-,52+/m1/s1
InChIKey
XJGIFYQTYJFPRM-LWLGHBGZSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-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

834.30536 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.31264 260.6
[M+Na]+ 857.29458 275.7
[M-H]- 833.29808 262.6
[M+NH4]+ 852.33918 266.3
[M+K]+ 873.26852 267.3
[M+H-H2O]+ 817.30262 238.7
[M+HCOO]- 879.30356 267.2
[M+CH3COO]- 893.31921 269.9
[M+Na-2H]- 855.28003 257.2
[M]+ 834.30481 293.0
[M]- 834.30591 293.0
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.