CID 16129817

Nsc681457

Structural Information

Molecular Formula
C84H74N8O16S4
SMILES
COC(=O)C(CC1=CC=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C3=C4C=CC(=C(C5=NC(=C(C6=CC=C(N6)C(=C7C=CC3=N7)C8=CC=C(C=C8)S(=O)(=O)NC(CC9=CC=CC=C9)C(=O)OC)C1=CC=C(C=C1)S(=O)(=O)NC(CC1=CC=CC=C1)C(=O)OC)C=C5)C1=CC=C(C=C1)S(=O)(=O)NC(CC1=CC=CC=C1)C(=O)OC)N4
InChI
InChI=1S/C84H74N8O16S4/c1-105-81(93)73(49-53-17-9-5-10-18-53)89-109(97,98)61-33-25-57(26-34-61)77-65-41-43-67(85-65)78(58-27-35-62(36-28-58)110(99,100)90-74(82(94)106-2)50-54-19-11-6-12-20-54)69-45-47-71(87-69)80(60-31-39-64(40-32-60)112(103,104)92-76(84(96)108-4)52-56-23-15-8-16-24-56)72-48-46-70(88-72)79(68-44-42-66(77)86-68)59-29-37-63(38-30-59)111(101,102)91-75(83(95)107-3)51-55-21-13-7-14-22-55/h5-48,73-76,85,88-92H,49-52H2,1-4H3
InChIKey
XKLHHWPKWJNQTQ-UHFFFAOYSA-N
Compound name
methyl 3-phenyl-2-[[4-[10,15,20-tris[4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)sulfamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1578.4105 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1579.4178 295.0
[M+Na]+ 1601.3997 314.7
[M-H]- 1577.4032 306.3
[M+NH4]+ 1596.4443 305.3
[M+K]+ 1617.3737 299.5
[M+H-H2O]+ 1561.4078 275.5
[M+HCOO]- 1623.4087 304.9
[M+CH3COO]- 1637.4244 306.0
[M+Na-2H]- 1599.3852 309.0
[M]+ 1578.4100 353.1
[M]- 1578.4110 353.1
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.