CID 136500006

C.i. direct blue 39

Structural Information

Molecular Formula
C41H31N9O13S3
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/C41H31N9O13S3/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/h4-18H,1-3H3,(H7-4,42,43,44,45,46,47,48,49,51,52,55,56,57,58,59,60,61,62,63)/q-2
InChIKey
JJSUDIFTNOWEGY-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

953.12036 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 954.12764 240.1
[M+Na]+ 976.10958 251.7
[M-H]- 952.11308 252.3
[M+NH4]+ 971.15418 251.2
[M+K]+ 992.08352 246.8
[M+H-H2O]+ 936.11762 235.2
[M+HCOO]- 998.11856 252.4
[M+CH3COO]- 1012.1342 289.5
[M+Na-2H]- 974.09503 297.7
[M]+ 953.11981 307.5
[M]- 953.12091 307.5
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.