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 306.9
[M+Na]+ 1253.4011 323.4
[M-H]- 1229.4046 305.5
[M+NH4]+ 1248.4457 312.4
[M+K]+ 1269.3751 307.7
[M+H-H2O]+ 1213.4092 290.5
[M+HCOO]- 1275.4101 312.0
[M+CH3COO]- 1289.4258 313.2
[M+Na-2H]- 1251.3866 300.8
[M]+ 1230.4114 348.8
[M]- 1230.4124 348.8
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.