CID 174037

Einecs 264-797-9

Structural Information

Molecular Formula
C28H23N5O11S3
SMILES
CC1=CC(=C(C=C1N=NC2=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O)OC)N=NC4=C(C=C5C=C(C=CC5=C4O)N)S(=O)(=O)O
InChI
InChI=1S/C28H23N5O11S3/c1-14-8-22(32-33-27-26(47(41,42)43)10-15-9-16(29)6-7-18(15)28(27)34)23(44-2)13-21(14)31-30-17-11-20-19(25(12-17)46(38,39)40)4-3-5-24(20)45(35,36)37/h3-13,34H,29H2,1-2H3,(H,35,36,37)(H,38,39,40)(H,41,42,43)
InChIKey
WXCCVYUIEKCVJL-UHFFFAOYSA-N
Compound name
3-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

701.0556 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.06288 253.0
[M+Na]+ 724.04482 266.5
[M-H]- 700.04832 256.0
[M+NH4]+ 719.08942 259.7
[M+K]+ 740.01876 254.1
[M+H-H2O]+ 684.05286 240.0
[M+HCOO]- 746.05380 260.9
[M+CH3COO]- 760.06945 282.2
[M+Na-2H]- 722.03027 276.7
[M]+ 701.05505 291.9
[M]- 701.05615 291.9
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.