CID 135849755

67689-49-0

Structural Information

Molecular Formula
C52H66N16O8S4
SMILES
CN(C)CCCNS(=O)(=O)C1=CC2=C(C=C1)C3=NC4=NC(=NC5=NC(=NC6=C7C=CC(=CC7=C(N6)N=C2N3)S(=O)(=O)NCCCN(C)C)C8=C5C=CC=C8S(=O)(=O)NCCCN(C)C)C9=C4C(=CC=C9)S(=O)(=O)NCCCN(C)C
InChI
InChI=1S/C52H66N16O8S4/c1-65(2)27-11-23-53-77(69,70)33-19-21-35-39(31-33)49-57-45(35)61-51-43-37(15-9-17-41(43)79(73,74)55-25-13-29-67(5)6)47(63-51)59-48-38-16-10-18-42(80(75,76)56-26-14-30-68(7)8)44(38)52(64-48)62-46-36-22-20-34(32-40(36)50(58-46)60-49)78(71,72)54-24-12-28-66(3)4/h9-10,15-22,31-32,53-56H,11-14,23-30H2,1-8H3,(H2,57,58,59,60,61,62,63,64)
InChIKey
RWPHOGBODZKVPB-UHFFFAOYSA-N
Compound name
5-N,17-N,25-N,33-N-tetrakis[3-(dimethylamino)propyl]-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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,34-nonadecaene-5,17,25,33-tetrasulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1170.4132 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1171.4205 316.8
[M+Na]+ 1193.4024 329.2
[M+NH4]+ 1188.4470 324.6
[M+K]+ 1209.3764 322.3
[M-H]- 1169.4059 322.3
[M+Na-2H]- 1191.3879 325.9
[M]+ 1170.4127 324.0
[M]- 1170.4137 324.0
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.