CID 483091

2-({6-[(n-{6-[(2,5-dicarboxyphenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}carbamoyl)carbonylamino]-1-hydroxy-3-sulfo-2-naphthyl}diazenyl)benzene-1,4-dicarboxylic acid

Structural Information

Molecular Formula
C38H24N6O18S2
SMILES
C1=CC(=C(C=C1C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=CC(=C6)C(=O)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C38H24N6O18S2/c45-31-21-7-3-19(9-17(21)13-27(63(57,58)59)29(31)43-41-25-11-15(35(49)50)1-5-23(25)37(53)54)39-33(47)34(48)40-20-4-8-22-18(10-20)14-28(64(60,61)62)30(32(22)46)44-42-26-12-16(36(51)52)2-6-24(26)38(55)56/h1-14,45-46H,(H,39,47)(H,40,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58,59)(H,60,61,62)
InChIKey
QHYKGQPSNDKUPH-UHFFFAOYSA-N
Compound name
2-[[6-[[2-[[6-[(2,5-dicarboxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-2-oxoacetyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]terephthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

916.05884 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.06612 286.5
[M+Na]+ 939.04806 294.7
[M-H]- 915.05156 293.9
[M+NH4]+ 934.09266 292.5
[M+K]+ 955.02200 284.2
[M+H-H2O]+ 899.05610 269.5
[M+HCOO]- 961.05704 292.8
[M+CH3COO]- 975.07269 295.1
[M+Na-2H]- 937.03351 317.0
[M]+ 916.05829 327.9
[M]- 916.05939 327.9
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

patents stripe