CID 80821

Einecs 229-024-1

Structural Information

Molecular Formula
C28H30N8O6S2
SMILES
CC1=CC(=C(C(=C1N)N=NC2=CC(=C(C=C2)C3=C(C=C(C=C3)N=NC4=C(C(=CC(=C4N)S(=O)(=O)O)C)N)C)C)N)S(=O)(=O)O
InChI
InChI=1S/C28H30N8O6S2/c1-13-9-17(33-35-27-23(29)15(3)11-21(25(27)31)43(37,38)39)5-7-19(13)20-8-6-18(10-14(20)2)34-36-28-24(30)16(4)12-22(26(28)32)44(40,41)42/h5-12H,29-32H2,1-4H3,(H,37,38,39)(H,40,41,42)
InChIKey
IFFHSGSQJHGIJB-UHFFFAOYSA-N
Compound name
2,4-diamino-3-[[4-[4-[(2,6-diamino-3-methyl-5-sulfophenyl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.173 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.18028 238.4
[M+Na]+ 661.16222 243.4
[M+NH4]+ 656.20682 242.2
[M+K]+ 677.13616 238.7
[M-H]- 637.16572 235.7
[M+Na-2H]- 659.14767 260.0
[M]+ 638.17245 240.4
[M]- 638.17355 240.4
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.