CID 16129750

Direct red 173

Structural Information

Molecular Formula
C41H30N12O15S2
SMILES
CC1=NN(C(=C1N=NC2=C3C=CC(=CC3=C(C=C2O)S(=O)(=O)O)[N+](=O)[O-])O)C4=CC=CC(=C4)NC(=O)NC5=CC(=CC=C5)N6C(=C(C(=N6)C)N=NC7=C8C=CC(=CC8=C(C=C7O)S(=O)(=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C41H30N12O15S2/c1-19-35(44-46-37-27-11-9-25(52(59)60)15-29(27)33(17-31(37)54)69(63,64)65)39(56)50(48-19)23-7-3-5-21(13-23)42-41(58)43-22-6-4-8-24(14-22)51-40(57)36(20(2)49-51)45-47-38-28-12-10-26(53(61)62)16-30(28)34(18-32(38)55)70(66,67)68/h3-18,54-57H,1-2H3,(H2,42,43,58)(H,63,64,65)(H,66,67,68)
InChIKey
BEDUFUMYSCICPJ-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[[5-hydroxy-1-[3-[[3-[5-hydroxy-4-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)diazenyl]-3-methylpyrazol-1-yl]phenyl]carbamoylamino]phenyl]-3-methylpyrazol-4-yl]diazenyl]-7-nitronaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

994.1395 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.14678 265.9
[M+Na]+ 1017.1287 279.3
[M-H]- 993.13222 272.4
[M+NH4]+ 1012.1733 275.1
[M+K]+ 1033.1027 272.1
[M+H-H2O]+ 977.13676 253.3
[M+HCOO]- 1039.1377 275.5
[M+CH3COO]- 1053.1534 277.8
[M+Na-2H]- 1015.1142 301.0
[M]+ 994.13895 331.3
[M]- 994.14005 331.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe