CID 135439984

Nsc630670

Structural Information

Molecular Formula
C56H58N4S4
SMILES
CC[S+](C)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+](C)CC)C8=CC=C(C=C8)[S+](C)CC)C=C4)C9=CC=C(C=C9)[S+](C)CC)N3
InChI
InChI=1S/C56H58N4S4/c1-9-61(5)41-21-13-37(14-22-41)53-45-29-31-47(57-45)54(38-15-23-42(24-16-38)62(6)10-2)49-33-35-51(59-49)56(40-19-27-44(28-20-40)64(8)12-4)52-36-34-50(60-52)55(48-32-30-46(53)58-48)39-17-25-43(26-18-39)63(7)11-3/h13-36,57,60H,9-12H2,1-8H3/q+4
InChIKey
IEEOEASMHXPMRH-UHFFFAOYSA-N
Compound name
ethyl-methyl-[4-[10,15,20-tris[4-[ethyl(methyl)sulfonio]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

914.35443 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.36171 262.6
[M+Na]+ 937.34365 264.0
[M-H]- 913.34715 269.0
[M+NH4]+ 932.38825 259.2
[M+K]+ 953.31759 245.7
[M+H-H2O]+ 897.35169 271.2
[M+HCOO]- 959.35263 254.7
[M+CH3COO]- 973.36828 268.1
[M+Na-2H]- 935.32910 266.2
[M]+ 914.35388 265.4
[M]- 914.35498 265.4
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.