CID 135673946

Mono(4-pyridyl)-tri(4-sulfonatophenyl)porphyrin

Structural Information

Molecular Formula
C43H29N5O9S3
SMILES
C1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)O)C8=CC=C(C=C8)S(=O)(=O)O)C9=CC=NC=C9)N3)S(=O)(=O)O
InChI
InChI=1S/C43H29N5O9S3/c49-58(50,51)29-7-1-25(2-8-29)40-32-13-15-34(45-32)41(26-3-9-30(10-4-26)59(52,53)54)36-17-19-38(47-36)43(28-21-23-44-24-22-28)39-20-18-37(48-39)42(35-16-14-33(40)46-35)27-5-11-31(12-6-27)60(55,56)57/h1-24,47-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)
InChIKey
YDPQEWJMHCMECE-UHFFFAOYSA-N
Compound name
4-[20-pyridin-4-yl-10,15-bis(4-sulfophenyl)-21,24-dihydroporphyrin-5-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

855.11273 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.12001 255.2
[M+Na]+ 878.10195 275.4
[M-H]- 854.10545 257.9
[M+NH4]+ 873.14655 262.5
[M+K]+ 894.07589 260.5
[M+H-H2O]+ 838.10999 235.1
[M+HCOO]- 900.11093 263.4
[M+CH3COO]- 914.12658 266.1
[M+Na-2H]- 876.08740 245.0
[M]+ 855.11218 293.4
[M]- 855.11328 293.4
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.