CID 135993883

67689-49-0

Structural Information

Molecular Formula
C52H66N16O8S4
SMILES
CN(C)CCCNS(=O)(=O)C1=CC2=C(C=C1)C3=NC2=NC4=C5C=C(C=CC5=C(N4)N=C6C7=C(C=CC=C7S(=O)(=O)NCCCN(C)C)C(=N6)N=C8C9=C(C(=CC=C9)S(=O)(=O)NCCCN(C)C)C(=N3)N8)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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),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 309.4
[M+Na]+ 1193.4024 325.6
[M-H]- 1169.4059 307.9
[M+NH4]+ 1188.4470 315.3
[M+K]+ 1209.3764 312.4
[M+H-H2O]+ 1153.4105 293.2
[M+HCOO]- 1215.4114 314.6
[M+CH3COO]- 1229.4271 315.6
[M+Na-2H]- 1191.3879 309.1
[M]+ 1170.4127 357.2
[M]- 1170.4137 357.2
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.