CID 483007

5-({6-[(n-{6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}carbamoyl)amino]-1-hydroxy-3-sulfo-2-naphthyl}diazenyl)benzene-1,3-dicarboxylic acid

Structural Information

Molecular Formula
C37H24N6O17S2
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC(=O)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=CC(=CC(=C5)C(=O)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O)N=NC6=CC(=CC(=C6)C(=O)O)C(=O)O)O
InChI
InChI=1S/C37H24N6O17S2/c44-31-25-3-1-21(7-15(25)13-27(61(55,56)57)29(31)42-40-23-9-17(33(46)47)5-18(10-23)34(48)49)38-37(54)39-22-2-4-26-16(8-22)14-28(62(58,59)60)30(32(26)45)43-41-24-11-19(35(50)51)6-20(12-24)36(52)53/h1-14,44-45H,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H2,38,39,54)(H,55,56,57)(H,58,59,60)
InChIKey
KJWUVAMNRAEHNH-UHFFFAOYSA-N
Compound name
5-[[6-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

888.06396 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.07124 283.6
[M+Na]+ 911.05318 292.5
[M-H]- 887.05668 290.1
[M+NH4]+ 906.09778 289.6
[M+K]+ 927.02712 282.1
[M+H-H2O]+ 871.06122 266.9
[M+HCOO]- 933.06216 290.0
[M+CH3COO]- 947.07781 292.4
[M+Na-2H]- 909.03863 313.4
[M]+ 888.06341 324.8
[M]- 888.06451 324.8
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