CID 6454705

Acid brown 13

Structural Information

Molecular Formula
C36H28N6O12S3
SMILES
C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=C(C=C(C=C3)S(=O)(=O)C4=CC(=C(C=C4)NC5=CC(=C(C=C5)NC6=CC=CC=C6)S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C36H28N6O12S3/c43-41(44)33-21-27(13-17-29(33)39-25-11-15-31(35(19-25)56(49,50)51)37-23-7-3-1-4-8-23)55(47,48)28-14-18-30(34(22-28)42(45)46)40-26-12-16-32(36(20-26)57(52,53)54)38-24-9-5-2-6-10-24/h1-22,37-40H,(H,49,50,51)(H,52,53,54)
InChIKey
SDOBKHZVBNIBHO-UHFFFAOYSA-N
Compound name
2-anilino-5-[4-[4-(4-anilino-3-sulfoanilino)-3-nitrophenyl]sulfonyl-2-nitroanilino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

794
Patents

832.0927 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.09998 253.5
[M+Na]+ 855.08192 260.5
[M+NH4]+ 850.12652 258.9
[M+K]+ 871.05586 258.5
[M-H]- 831.08542 253.5
[M+Na-2H]- 853.06737 282.1
[M]+ 832.09215 257.3
[M]- 832.09325 257.3
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