CID 135489823

Nsc681460

Structural Information

Molecular Formula
C56H50N8O16S4
SMILES
COC(=O)CNS(=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)NCC(=O)OC)C8=CC=C(C=C8)S(=O)(=O)NCC(=O)OC)C=C4)C9=CC=C(C=C9)S(=O)(=O)NCC(=O)OC)N3
InChI
InChI=1S/C56H50N8O16S4/c1-77-49(65)29-57-81(69,70)37-13-5-33(6-14-37)53-41-21-23-43(61-41)54(34-7-15-38(16-8-34)82(71,72)58-30-50(66)78-2)45-25-27-47(63-45)56(36-11-19-40(20-12-36)84(75,76)60-32-52(68)80-4)48-28-26-46(64-48)55(44-24-22-42(53)62-44)35-9-17-39(18-10-35)83(73,74)59-31-51(67)79-3/h5-28,57-61,64H,29-32H2,1-4H3
InChIKey
RXFLQYVYXLPLLO-UHFFFAOYSA-N
Compound name
methyl 2-[[4-[10,15,20-tris[4-[(2-methoxy-2-oxoethyl)sulfamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfonylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1218.2228 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1219.2301 292.8
[M+Na]+ 1241.2120 311.4
[M-H]- 1217.2155 299.7
[M+NH4]+ 1236.2566 301.2
[M+K]+ 1257.1860 297.0
[M+H-H2O]+ 1201.2201 273.8
[M+HCOO]- 1263.2210 301.1
[M+CH3COO]- 1277.2367 302.6
[M+Na-2H]- 1239.1975 297.2
[M]+ 1218.2223 341.1
[M]- 1218.2233 341.1
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.