CID 172695

Einecs 275-110-7

Structural Information

Molecular Formula
C25H18ClN7O14S4
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)NC3=C(C4=CC(=C(C(=C4C=C3)O)N=NC5=C(C=CC(=C5)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C25H18ClN7O14S4/c26-23-29-24(27-11-1-3-12(4-2-11)48(36,37)38)31-25(30-23)28-16-7-6-14-15(22(16)51(45,46)47)10-19(50(42,43)44)20(21(14)35)33-32-17-9-13(49(39,40)41)5-8-18(17)34/h1-10,34-35H,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,27,28,29,30,31)
InChIKey
CDVLXMZJIURTLF-UHFFFAOYSA-N
Compound name
2-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.9483 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.95558 224.7
[M+Na]+ 825.93752 232.8
[M+NH4]+ 820.98212 229.7
[M+K]+ 841.91146 232.0
[M-H]- 801.94102 224.1
[M+Na-2H]- 823.92297 250.5
[M]+ 802.94775 227.7
[M]- 802.94885 227.7
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.