CID 164316

Direct yellow 96, tetramethylammonium salt

Structural Information

Molecular Formula
C39H34N10O13S4
SMILES
CC1=C(C=CC(=C1)NC2=NC(=NC(=N2)NCCO)NC3=CC(=C(C=C3)N=NC4=CC5=C(C=CC=C5S(=O)(=O)O)C(=C4)S(=O)(=O)O)C)N=NC6=CC7=C(C=CC=C7S(=O)(=O)O)C(=C6)S(=O)(=O)O
InChI
InChI=1S/C39H34N10O13S4/c1-21-15-23(9-11-31(21)48-46-25-17-29-27(35(19-25)65(57,58)59)5-3-7-33(29)63(51,52)53)41-38-43-37(40-13-14-50)44-39(45-38)42-24-10-12-32(22(2)16-24)49-47-26-18-30-28(36(20-26)66(60,61)62)6-4-8-34(30)64(54,55)56/h3-12,15-20,50H,13-14H2,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,40,41,42,43,44,45)
InChIKey
UHLVINFHJXUXCW-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylanilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

103
Patents

978.11896 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.12624 294.2
[M+Na]+ 1001.1082 308.9
[M-H]- 977.11168 296.2
[M+NH4]+ 996.15278 300.7
[M+K]+ 1017.0821 293.0
[M+H-H2O]+ 961.11622 279.7
[M+HCOO]- 1023.1172 300.8
[M+CH3COO]- 1037.1328 302.6
[M+Na-2H]- 999.09363 313.6
[M]+ 978.11841 338.7
[M]- 978.11951 338.7
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