CID 136723068

C.i. direct blue 39

Structural Information

Molecular Formula
C41H33N9O13S3
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])N=NC2=C(C=C3C=C(C(=C(C3=C2N)O)N=NC4=C(C=C(C=C4)C5=CC(=C(C=C5)N=NC6=C(C7=C(C=CC(=C7C=C6)S(=O)(=O)O)N)O)C)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C41H33N9O13S3/c1-19-4-7-25(50(53)54)18-31(19)47-48-38-33(65(58,59)60)16-24-17-34(66(61,62)63)39(41(52)35(24)37(38)43)49-45-29-11-6-23(15-21(29)3)22-5-10-28(20(2)14-22)44-46-30-12-8-26-32(64(55,56)57)13-9-27(42)36(26)40(30)51/h4-18,51-52H,42-43H2,1-3H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)
InChIKey
UUAPJWOCQIFNQR-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[4-[(8-amino-1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxy-6-[(2-methyl-5-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

955.136 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.14328 272.8
[M+Na]+ 978.12522 280.4
[M+NH4]+ 973.16982 279.3
[M+K]+ 994.09916 277.8
[M-H]- 954.12872 274.6
[M+Na-2H]- 976.11067 302.1
[M]+ 955.13545 278.0
[M]- 955.13655 278.0
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.