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 247.3
[M+Na]+ 913.89962 260.5
[M-H]- 889.90312 252.5
[M+NH4]+ 908.94422 254.1
[M+K]+ 929.87356 248.1
[M+H-H2O]+ 873.90766 239.9
[M+HCOO]- 935.90860 255.4
[M+CH3COO]- 949.92425 258.3
[M+Na-2H]- 911.88507 269.5
[M]+ 890.90985 280.0
[M]- 890.91095 280.0
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