CID 104366

C.i. direct red 243

Structural Information

Molecular Formula
C38H32N10O17S4
SMILES
COC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)NCCO)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=CC(=C7)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C38H32N10O17S4/c1-65-22-4-8-26(29(16-22)67(56,57)58)45-47-32-30(68(59,60)61)14-18-12-20(2-6-24(18)34(32)51)40-37-42-36(39-10-11-49)43-38(44-37)41-21-3-7-25-19(13-21)15-31(69(62,63)64)33(35(25)52)48-46-27-17-23(66(53,54)55)5-9-28(27)50/h2-9,12-17,49-52H,10-11H2,1H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H3,39,40,41,42,43,44)
InChIKey
OWSOTQFVOVGETB-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[4-(2-hydroxyethylamino)-6-[[5-hydroxy-6-[(2-hydroxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

79
Patents

1028.083 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.0903 303.2
[M+Na]+ 1051.0722 316.8
[M-H]- 1027.0757 305.3
[M+NH4]+ 1046.1168 309.1
[M+K]+ 1067.0462 301.9
[M+H-H2O]+ 1011.0803 289.4
[M+HCOO]- 1073.0812 309.0
[M+CH3COO]- 1087.0969 310.6
[M+Na-2H]- 1049.0577 322.6
[M]+ 1028.0825 342.8
[M]- 1028.0835 342.8
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