CID 165350780

Dtxsid401166788

Structural Information

Molecular Formula
C56H62N12
SMILES
CC1CCCN(C1)C2=CC=CC3=C2C4=NC5=NC(=NC6=NC(=NC7=C8C=CC=C(C8=C(N7)NC3=N4)N9CCCC(C9)C)C1=C6C=CC=C1N1CCCC(C1)C)C1=C5C=CC=C1N1CCCC(C1)C
InChI
InChI=1S/C56H62N12/c1-33-13-9-25-65(29-33)41-21-5-17-37-45(41)53-57-49(37)62-54-47-39(19-7-23-43(47)67-27-11-15-35(3)31-67)51(59-54)64-56-48-40(20-8-24-44(48)68-28-12-16-36(4)32-68)52(60-56)63-55-46-38(50(58-55)61-53)18-6-22-42(46)66-26-10-14-34(2)30-66/h5-8,17-24,33-36H,9-16,25-32H2,1-4H3,(H2,57,58,59,60,61,62,63,64)
InChIKey
SWTOYEWKGNNYRV-UHFFFAOYSA-N
Compound name
8,17,26,35-tetrakis(3-methylpiperidin-1-yl)-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(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

902.52203 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.52931 254.9
[M+Na]+ 925.51125 266.3
[M-H]- 901.51475 244.5
[M+NH4]+ 920.55585 255.8
[M+K]+ 941.48519 254.3
[M+H-H2O]+ 885.51929 235.0
[M+HCOO]- 947.52023 256.9
[M+CH3COO]- 961.53588 259.6
[M+Na-2H]- 923.49670 239.3
[M]+ 902.52148 276.3
[M]- 902.52258 276.3
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.