CID 136048259

70729-79-2

Structural Information

Molecular Formula
C38H23N9O14S5
SMILES
C1=CC2=C(C(=C1)S(=O)(=O)O)C3=NC4=NC(=NC5=C6C=CC=C(C6=C(N5)N=C7C8=C(C(=CC=C8)S(=O)(=O)NC9=CC=C(C=C9)S(=O)(=O)O)C(=N7)N=C2N3)S(=O)(=O)O)C1=C4C=CC=C1S(=O)(=O)O
InChI
InChI=1S/C38H23N9O14S5/c48-62(49,47-17-13-15-18(16-14-17)63(50,51)52)23-9-1-5-19-27(23)35-39-31(19)41-36-29-21(7-3-11-25(29)65(56,57)58)33(43-36)45-38-30-22(8-4-12-26(30)66(59,60)61)34(46-38)44-37-28-20(32(40-35)42-37)6-2-10-24(28)64(53,54)55/h1-16,47H,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H2,39,40,41,42,43,44,45,46)
InChIKey
NUYHKCQJNFNZSI-UHFFFAOYSA-N
Compound name
32-[(4-sulfophenyl)sulfamoyl]-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-5,14,23-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

988.9968 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 990.00408 284.9
[M+Na]+ 1011.9860 296.2
[M+NH4]+ 1007.0306 290.7
[M+K]+ 1027.9600 294.1
[M-H]- 987.98952 288.5
[M+Na-2H]- 1009.9715 293.9
[M]+ 988.99625 289.8
[M]- 988.99735 289.8
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.