CID 136179187

24-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonic acid

Structural Information

Molecular Formula
C41H25ClN14O14S5
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)N)Cl)NS(=O)(=O)C3=CC4=C(C=C3)C5=NC4=NC6=C7C=CC(=CC7=C(N6)N=C8C9=C(C=C(C=C9)S(=O)(=O)O)C(=N8)N=C1C2=C(C=CC(=C2)S(=O)(=O)O)C(=N5)N1)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C41H25ClN14O14S5/c42-39-53-40(43)55-41(54-39)44-16-1-10-30(75(68,69)70)29(11-16)56-71(57,58)17-2-6-21-25(12-17)35-46-31(21)45-32-22-7-3-19(73(62,63)64)14-27(22)37(47-32)52-38-28-15-20(74(65,66)67)5-9-24(28)34(51-38)50-36-26-13-18(72(59,60)61)4-8-23(26)33(48-35)49-36/h1-15,56H,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H3,43,44,53,54,55)(H2,45,46,47,48,49,50,51,52)
InChIKey
DWLDJDRHHYHZGD-UHFFFAOYSA-N
Compound name
24-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,34-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1131.9967 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1133.0040 259.6
[M+Na]+ 1154.9859 278.0
[M-H]- 1130.9894 256.3
[M+NH4]+ 1150.0305 265.1
[M+K]+ 1170.9599 262.1
[M+H-H2O]+ 1114.9940 247.4
[M+HCOO]- 1176.9949 265.8
[M+CH3COO]- 1191.0106 267.9
[M+Na-2H]- 1152.9714 249.1
[M]+ 1131.9962 296.9
[M]- 1131.9972 296.9
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.