CID 6454705

Dtxsid10873924

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
3
Annotation Hits

0
References

830
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 245.9
[M+Na]+ 855.08192 260.5
[M-H]- 831.08542 254.9
[M+NH4]+ 850.12652 256.2
[M+K]+ 871.05586 250.0
[M+H-H2O]+ 815.08996 233.3
[M+HCOO]- 877.09090 257.4
[M+CH3COO]- 891.10655 277.6
[M+Na-2H]- 853.06737 288.5
[M]+ 832.09215 312.2
[M]- 832.09325 312.2
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