CID 136076011

72152-63-7

Structural Information

Molecular Formula
C43H34N10O14S4
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)NC5=CC=CC=C5)NC6=CC7=CC(=C(C(=C7C=C6)O)N=NC8=C(C=CC(=C8)S(=O)(=O)C)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C43H34N10O14S4/c1-68(58,59)27-10-14-33(54)31(20-27)50-52-37-35(70(62,63)64)18-22-16-25(8-12-29(22)39(37)56)45-42-47-41(44-24-6-4-3-5-7-24)48-43(49-42)46-26-9-13-30-23(17-26)19-36(71(65,66)67)38(40(30)57)53-51-32-21-28(69(2,60)61)11-15-34(32)55/h3-21,54-57H,1-2H3,(H,62,63,64)(H,65,66,67)(H3,44,45,46,47,48,49)
InChIKey
RLFSYDYOGWGPSV-UHFFFAOYSA-N
Compound name
7-[[4-anilino-6-[[5-hydroxy-6-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1042.1139 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1043.1212 302.8
[M+Na]+ 1065.1031 318.5
[M-H]- 1041.1066 306.2
[M+NH4]+ 1060.1477 309.9
[M+K]+ 1081.0771 302.1
[M+H-H2O]+ 1025.1112 288.3
[M+HCOO]- 1087.1121 309.8
[M+CH3COO]- 1101.1278 311.4
[M+Na-2H]- 1063.0886 323.0
[M]+ 1042.1134 349.2
[M]- 1042.1144 349.3
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.