CID 135489822

Nsc681459

Structural Information

Molecular Formula
C52H46N4O12S4
SMILES
CCOS(=O)(=O)C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)OCC)C8=CC=C(C=C8)S(=O)(=O)OCC)C=C4)C9=CC=C(C=C9)S(=O)(=O)OCC)N3
InChI
InChI=1S/C52H46N4O12S4/c1-5-65-69(57,58)37-17-9-33(10-18-37)49-41-25-27-43(53-41)50(34-11-19-38(20-12-34)70(59,60)66-6-2)45-29-31-47(55-45)52(36-15-23-40(24-16-36)72(63,64)68-8-4)48-32-30-46(56-48)51(44-28-26-42(49)54-44)35-13-21-39(22-14-35)71(61,62)67-7-3/h9-32,53,56H,5-8H2,1-4H3
InChIKey
LCIXMELAVITKRN-UHFFFAOYSA-N
Compound name
ethyl 4-[10,15,20-tris(4-ethoxysulfonylphenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1046.1995 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.2068 271.7
[M+Na]+ 1069.1887 293.3
[M-H]- 1045.1922 277.4
[M+NH4]+ 1064.2333 280.2
[M+K]+ 1085.1627 275.7
[M+H-H2O]+ 1029.1968 254.2
[M+HCOO]- 1091.1977 280.8
[M+CH3COO]- 1105.2134 283.0
[M+Na-2H]- 1067.1742 266.2
[M]+ 1046.1990 312.0
[M]- 1046.2000 312.0
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.