CID 4352567

4-chloro-2-hydroxy-5-[(e)-(4-hydroxy-3-{[4-(stearoylamino)-3-sulfoanilino]carbonyl}-1-naphthyl)diazenyl]benzoic acid

Structural Information

Molecular Formula
C42H51ClN4O9S
SMILES
CCCCCCCCCCCCCCCCCC(=O)NC1=C(C=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3C(=C2)N=NC4=C(C=C(C(=C4)C(=O)O)O)Cl)O)S(=O)(=O)O
InChI
InChI=1S/C42H51ClN4O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-39(49)45-34-23-22-28(24-38(34)57(54,55)56)44-41(51)32-26-35(29-19-17-18-20-30(29)40(32)50)46-47-36-25-31(42(52)53)37(48)27-33(36)43/h17-20,22-27,48,50H,2-16,21H2,1H3,(H,44,51)(H,45,49)(H,52,53)(H,54,55,56)
InChIKey
ANUFAIXFKYZFSF-UHFFFAOYSA-N
Compound name
4-chloro-2-hydroxy-5-[[4-hydroxy-3-[[4-(octadecanoylamino)-3-sulfophenyl]carbamoyl]naphthalen-1-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

822.3065 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.31378 287.5
[M+Na]+ 845.29572 283.8
[M-H]- 821.29922 292.0
[M+NH4]+ 840.34032 279.7
[M+K]+ 861.26966 280.4
[M+H-H2O]+ 805.30376 276.0
[M+HCOO]- 867.30470 292.4
[M+CH3COO]- 881.32035 306.2
[M+Na-2H]- 843.28117 293.7
[M]+ 822.30595 297.9
[M]- 822.30705 297.9
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.