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 290.8
[M+Na]+ 978.12522 305.4
[M-H]- 954.12872 298.9
[M+NH4]+ 973.16982 300.3
[M+K]+ 994.09916 294.6
[M+H-H2O]+ 938.13326 278.8
[M+HCOO]- 1000.1342 300.4
[M+CH3COO]- 1014.1499 302.3
[M+Na-2H]- 976.11067 330.7
[M]+ 955.13545 350.5
[M]- 955.13655 350.5
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.