CID 483009

4-({6-[(n-{6-[(4-carboxy-2-methylphenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}carbamoyl)amino]-1-hydroxy-3-sulfo(2-naphthyl)}diazenyl)-3-chloro-5-methylbenzoic acid

Structural Information

Molecular Formula
C37H27ClN6O13S2
SMILES
CC1=CC(=CC(=C1N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=C(C=C6)C(=O)O)C)S(=O)(=O)O)S(=O)(=O)O)Cl)C(=O)O
InChI
InChI=1S/C37H27ClN6O13S2/c1-16-9-18(35(47)48)3-8-27(16)41-43-31-28(58(52,53)54)14-19-11-22(4-6-24(19)33(31)45)39-37(51)40-23-5-7-25-20(12-23)15-29(59(55,56)57)32(34(25)46)44-42-30-17(2)10-21(36(49)50)13-26(30)38/h3-15,45-46H,1-2H3,(H,47,48)(H,49,50)(H2,39,40,51)(H,52,53,54)(H,55,56,57)
InChIKey
RGTAHZSCFCDQKM-UHFFFAOYSA-N
Compound name
4-[[6-[[6-[(4-carboxy-2-methylphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-chloro-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

862.0766 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.08388 266.9
[M+Na]+ 885.06582 278.8
[M-H]- 861.06932 272.6
[M+NH4]+ 880.11042 273.9
[M+K]+ 901.03976 267.0
[M+H-H2O]+ 845.07386 251.7
[M+HCOO]- 907.07480 274.7
[M+CH3COO]- 921.09045 277.5
[M+Na-2H]- 883.05127 298.0
[M]+ 862.07605 310.9
[M]- 862.07715 310.9
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.