CID 171040518

71566-24-0

Structural Information

Molecular Formula
C56H70N12O12S4
SMILES
CC(C)OCCCNS(=O)(=O)C1=CC2=C(C=C1)C3=NC4=NC(=NC5=C6C=C(C=CC6=C(N5)N=C7C8=C(C=CC(=C8)S(=O)(=O)NCCCOC(C)C)C(=N7)N=C2N3)S(=O)(=O)NCCCOC(C)C)C9=C4C=C(C=C9)S(=O)(=O)NCCCOC(C)C
InChI
InChI=1S/C56H70N12O12S4/c1-33(2)77-25-9-21-57-81(69,70)37-13-17-41-45(29-37)53-61-49(41)66-54-47-31-39(83(73,74)59-23-11-27-79-35(5)6)15-19-43(47)51(63-54)68-56-48-32-40(84(75,76)60-24-12-28-80-36(7)8)16-20-44(48)52(64-56)67-55-46-30-38(14-18-42(46)50(62-55)65-53)82(71,72)58-22-10-26-78-34(3)4/h13-20,29-36,57-60H,9-12,21-28H2,1-8H3,(H2,61,62,63,64,65,66,67,68)
InChIKey
GJYLFWPERJPWON-UHFFFAOYSA-N
Compound name
6-N,15-N,24-N,33-N-tetrakis(3-propan-2-yloxypropyl)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1230.4119 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1231.4192 328.2
[M+Na]+ 1253.4011 340.3
[M+NH4]+ 1248.4457 335.2
[M+K]+ 1269.3751 334.3
[M-H]- 1229.4046 333.2
[M+Na-2H]- 1251.3866 336.6
[M]+ 1230.4114 334.7
[M]- 1230.4124 334.7
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.