CID 382958

Nsc670862

Structural Information

Molecular Formula
C52H86N8
SMILES
C[N+](C)(C)CCCCCC1=C2C=CC(=C(C3=CC=C(N3)C(=C4C=CC(=N4)C(=C5C=CC1=N5)CCCCC[N+](C)(C)C)CCCCC[N+](C)(C)C)CCCCC[N+](C)(C)C)N2
InChI
InChI=1S/C52H86N8/c1-57(2,3)37-21-13-17-25-41-45-29-31-47(53-45)42(26-18-14-22-38-58(4,5)6)49-33-35-51(55-49)44(28-20-16-24-40-60(10,11)12)52-36-34-50(56-52)43(48-32-30-46(41)54-48)27-19-15-23-39-59(7,8)9/h29-36,53-54H,13-28,37-40H2,1-12H3/q+4
InChIKey
OBFOUQLAWNAEOX-UHFFFAOYSA-N
Compound name
trimethyl-[5-[10,15,20-tris[5-(trimethylazaniumyl)pentyl]-21,22-dihydroporphyrin-5-yl]pentyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

822.6976 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.70488 290.8
[M+Na]+ 845.68682 286.9
[M-H]- 821.69032 291.4
[M+NH4]+ 840.73142 290.5
[M+K]+ 861.66076 265.2
[M+H-H2O]+ 805.69486 294.1
[M+HCOO]- 867.69580 297.0
[M+CH3COO]- 881.71145 284.0
[M+Na-2H]- 843.67227 302.2
[M]+ 822.69705 298.7
[M]- 822.69815 298.7
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.