CID 16134421

Rlp-068

Structural Information

Molecular Formula
C68H66N12O4
SMILES
C[N+](C)(C)C1=CC(=CC=C1)OC2=CC=CC3=C2C4=NC5=NC(=NC6=C7C=CC=C(C7=C(N6)N=C8C9=C(C(=CC=C9)OC1=CC=CC(=C1)[N+](C)(C)C)C(=N8)N=C3N4)OC1=CC=CC(=C1)[N+](C)(C)C)C1=C5C=CC=C1OC1=CC=CC(=C1)[N+](C)(C)C
InChI
InChI=1S/C68H66N12O4/c1-77(2,3)41-21-13-25-45(37-41)81-53-33-17-29-49-57(53)65-69-61(49)74-66-59-51(31-19-35-55(59)83-47-27-15-23-43(39-47)79(7,8)9)63(71-66)76-68-60-52(32-20-36-56(60)84-48-28-16-24-44(40-48)80(10,11)12)64(72-68)75-67-58-50(62(70-67)73-65)30-18-34-54(58)82-46-26-14-22-42(38-46)78(4,5)6/h13-40H,1-12H3,(H2,69,70,71,72,73,74,75,76)/q+4
InChIKey
RORNGSUWXWDIGZ-UHFFFAOYSA-N
Compound name
trimethyl-[3-[[14,23,32-tris[3-(trimethylazaniumyl)phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-5-yl]oxy]phenyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1114.533 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1115.5403 270.4
[M+Na]+ 1137.5222 293.2
[M-H]- 1113.5257 269.8
[M+NH4]+ 1132.5668 280.2
[M+K]+ 1153.4962 277.0
[M+H-H2O]+ 1097.5303 257.1
[M+HCOO]- 1159.5312 280.8
[M+CH3COO]- 1173.5469 282.6
[M+Na-2H]- 1135.5077 275.8
[M]+ 1114.5325 343.0
[M]- 1114.5335 343.0
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.