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]+ 937.97243 231.6
[M+Na]+ 959.95437 244.7
[M-H]- 935.95787 232.0
[M+NH4]+ 954.99897 236.9
[M+K]+ 975.92831 228.4
[M+H-H2O]+ 919.96241 221.6
[M+HCOO]- 981.96335 238.6
[M+CH3COO]- 995.97900 242.0
[M+Na-2H]- 957.93982 248.6
[M]+ 936.96460 262.0
[M]- 936.96570 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.