CID 16129818

Nsc681458

Structural Information

Molecular Formula
C108H82N8O8S4
SMILES
CN(CC1=C2C=CC=CC2=CC3=CC=CC=C31)S(=O)(=O)C4=CC=C(C=C4)C5=C6C=CC(=C(C7=NC(=C(C8=CC=C(N8)C(=C9C=CC5=N9)C1=CC=C(C=C1)S(=O)(=O)N(C)CC1=C2C=CC=CC2=CC2=CC=CC=C21)C1=CC=C(C=C1)S(=O)(=O)N(C)CC1=C2C=CC=CC2=CC2=CC=CC=C21)C=C7)C1=CC=C(C=C1)S(=O)(=O)N(C)CC1=C2C=CC=CC2=CC2=CC=CC=C21)N6
InChI
InChI=1S/C108H82N8O8S4/c1-113(65-93-85-29-13-5-21-73(85)61-74-22-6-14-30-86(74)93)125(117,118)81-45-37-69(38-46-81)105-97-53-55-99(109-97)106(70-39-47-82(48-40-70)126(119,120)114(2)66-94-87-31-15-7-23-75(87)62-76-24-8-16-32-88(76)94)101-57-59-103(111-101)108(72-43-51-84(52-44-72)128(123,124)116(4)68-96-91-35-19-11-27-79(91)64-80-28-12-20-36-92(80)96)104-60-58-102(112-104)107(100-56-54-98(105)110-100)71-41-49-83(50-42-71)127(121,122)115(3)67-95-89-33-17-9-25-77(89)63-78-26-10-18-34-90(78)95/h5-64,109,112H,65-68H2,1-4H3
InChIKey
DRQONGDUDDSJTD-UHFFFAOYSA-N
Compound name
N-(anthracen-9-ylmethyl)-N-methyl-4-[10,15,20-tris[4-[anthracen-9-ylmethyl(methyl)sulfamoyl]phenyl]-21,23-dihydroporphyrin-5-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1746.5138 Da
Monoisotopic Mass

23.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1747.5211 271.9
[M+Na]+ 1769.5030 289.1
[M-H]- 1745.5065 280.7
[M+NH4]+ 1764.5476 281.0
[M+K]+ 1785.4770 278.6
[M+H-H2O]+ 1729.5111 263.5
[M+HCOO]- 1791.5120 281.5
[M+CH3COO]- 1805.5277 282.7
[M+Na-2H]- 1767.4885 284.5
[M]+ 1746.5133 317.4
[M]- 1746.5143 317.4
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.