CID 136138866

80156-96-3

Structural Information

Molecular Formula
C27H22ClN7O13S4
SMILES
C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)NC5=CC=C(C=C5)S(=O)(=O)CCOS(=O)(=O)O)Cl)O
InChI
InChI=1S/C27H22ClN7O13S4/c28-25-31-26(29-16-6-8-18(9-7-16)49(37,38)11-10-48-52(45,46)47)33-27(32-25)30-20-14-19(50(39,40)41)12-15-13-21(51(42,43)44)23(24(36)22(15)20)35-34-17-4-2-1-3-5-17/h1-9,12-14,36H,10-11H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33)
InChIKey
MFHMZALENKFVJZ-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

814.9847 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.99198 239.7
[M+Na]+ 837.97392 253.4
[M-H]- 813.97742 239.5
[M+NH4]+ 833.01852 245.1
[M+K]+ 853.94786 236.9
[M+H-H2O]+ 797.98196 226.2
[M+HCOO]- 859.98290 246.6
[M+CH3COO]- 873.99855 249.9
[M+Na-2H]- 835.95937 255.2
[M]+ 814.98415 274.5
[M]- 814.98525 274.5
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

patents stripe