CID 136125651

72208-06-1

Structural Information

Molecular Formula
C24H21N5O20S6
SMILES
C1=CC(=C(C=C1S(=O)(=O)CCOS(=O)(=O)O)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=C(C=CC(=C4)S(=O)(=O)O)S(=O)(=O)O)N)O)O
InChI
InChI=1S/C24H21N5O20S6/c25-21-20-11(7-18(53(40,41)42)22(21)28-27-15-10-13(51(34,35)36)2-4-17(15)52(37,38)39)8-19(54(43,44)45)23(24(20)31)29-26-14-9-12(1-3-16(14)30)50(32,33)6-5-49-55(46,47)48/h1-4,7-10,30-31H,5-6,25H2,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKey
UZQBMRHCKLODGG-UHFFFAOYSA-N
Compound name
4-amino-3-[(2,5-disulfophenyl)diazenyl]-5-hydroxy-6-[[2-hydroxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

890.9104 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.91768 241.8
[M+Na]+ 913.89962 249.2
[M+NH4]+ 908.94422 246.4
[M+K]+ 929.87356 247.9
[M-H]- 889.90312 241.3
[M+Na-2H]- 911.88507 268.8
[M]+ 890.90985 244.8
[M]- 890.91095 244.8
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