CID 136170930

147060-71-7

Structural Information

Molecular Formula
C27H29Cl2N7O16S5
SMILES
C1=CC(=CC=C1N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)NCCOCCS(=O)(=O)CCCl)Cl)O)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C27H29Cl2N7O16S5/c28-5-10-53(38,39)11-8-51-7-6-30-26-32-25(29)33-27(34-26)31-20-15-19(55(42,43)44)13-16-14-21(56(45,46)47)23(24(37)22(16)20)36-35-17-1-3-18(4-2-17)54(40,41)12-9-52-57(48,49)50/h1-4,13-15,37H,5-12H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,30,31,32,33,34)
InChIKey
HJLARIRQOCRSDO-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[2-[2-(2-chloroethylsulfonyl)ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

936.96515 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.972426 231.6
[M+Na]+ 959.954368 244.7
[M-H]- 935.957874 232.0
[M+NH4]+ 954.998973 236.9
[M+K]+ 975.928308 228.4
[M+H-H2O]+ 919.962410 221.6
[M+HCOO]- 981.963351 238.6
[M+CH3COO]- 995.979001 242.0
[M+Na-2H]- 957.939816 248.6
[M]+ 936.96460142 262.0
[M]- 936.96569858 262.0
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.