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 257.9
[M+Na]+ 661.16222 270.4
[M-H]- 637.16572 259.9
[M+NH4]+ 656.20682 264.5
[M+K]+ 677.13616 261.8
[M+H-H2O]+ 621.17026 243.0
[M+HCOO]- 683.17120 265.4
[M+CH3COO]- 697.18685 290.7
[M+Na-2H]- 659.14767 290.4
[M]+ 638.17245 300.6
[M]- 638.17355 300.6
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.