CID 44177671

Tpcs2a

Structural Information

Molecular Formula
C44H32N4O6S2
SMILES
C1CC2=NC1=C(C3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC(=C2C6=CC=C(C=C6)S(=O)(=O)O)N5)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=C(C=C9)S(=O)(=O)O
InChI
InChI=1S/C44H32N4O6S2/c49-55(50,51)31-15-11-29(12-16-31)43-37-23-21-35(46-37)41(27-7-3-1-4-8-27)33-19-20-34(45-33)42(28-9-5-2-6-10-28)36-22-24-38(47-36)44(40-26-25-39(43)48-40)30-13-17-32(18-14-30)56(52,53)54/h1-24,46-47H,25-26H2,(H,49,50,51)(H,52,53,54)
InChIKey
MVBCOYVJSZKRIV-UHFFFAOYSA-N
Compound name
4-[10,15-diphenyl-20-(4-sulfophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

347
Patents

776.17633 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.18361 253.1
[M+Na]+ 799.16555 268.9
[M+NH4]+ 794.21015 257.6
[M+K]+ 815.13949 275.4
[M-H]- 775.16905 259.5
[M+Na-2H]- 797.15100 271.2
[M]+ 776.17578 258.2
[M]- 776.17688 258.2
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

patents stripe