CID 16129814

Nsc677431

Structural Information

Molecular Formula
C68H66N8O24S4
SMILES
COC(=O)CN(CC(=O)OC)S(=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)N(CC(=O)OC)CC(=O)OC)C8=CC=C(C=C8)S(=O)(=O)N(CC(=O)OC)CC(=O)OC)C=C4)C9=CC=C(C=C9)S(=O)(=O)N(CC(=O)OC)CC(=O)OC)N3
InChI
InChI=1S/C68H66N8O24S4/c1-93-57(77)33-73(34-58(78)94-2)101(85,86)45-17-9-41(10-18-45)65-49-25-27-51(69-49)66(42-11-19-46(20-12-42)102(87,88)74(35-59(79)95-3)36-60(80)96-4)53-29-31-55(71-53)68(44-15-23-48(24-16-44)104(91,92)76(39-63(83)99-7)40-64(84)100-8)56-32-30-54(72-56)67(52-28-26-50(65)70-52)43-13-21-47(22-14-43)103(89,90)75(37-61(81)97-5)38-62(82)98-6/h9-32,69,72H,33-40H2,1-8H3
InChIKey
GGHWPUNGXFAXRU-UHFFFAOYSA-N
Compound name
methyl 2-[(2-methoxy-2-oxoethyl)-[4-[10,15,20-tris[4-[bis(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

1506.3073 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1507.3146 290.1
[M+Na]+ 1529.2965 304.8
[M-H]- 1505.3000 301.2
[M+NH4]+ 1524.3411 298.4
[M+K]+ 1545.2705 288.5
[M+H-H2O]+ 1489.3046 271.3
[M+HCOO]- 1551.3055 298.3
[M+CH3COO]- 1565.3212 299.7
[M+Na-2H]- 1527.2820 304.9
[M]+ 1506.3068 340.5
[M]- 1506.3078 340.5
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.