CID 165484

6428-18-8

Structural Information

Molecular Formula
C42H35N7O15S4
SMILES
CCOC1=C(C2=C(C=C(C=C2)S(=O)(=O)O)C(=C1)N=NC3=CC(=C(C(=C3)C)N=NC4=CC5=C(C=CC=C5S(=O)(=O)O)C=C4)C)N=NC6=C(C7=C(C=C(C=C7C=C6S(=O)(=O)O)S(=O)(=O)O)NC(=O)C)O
InChI
InChI=1S/C42H35N7O15S4/c1-5-64-35-20-33(46-45-27-13-21(2)39(22(3)14-27)47-44-26-10-9-24-7-6-8-36(31(24)17-26)67(58,59)60)32-18-28(65(52,53)54)11-12-30(32)40(35)48-49-41-37(68(61,62)63)16-25-15-29(66(55,56)57)19-34(43-23(4)50)38(25)42(41)51/h6-20,51H,5H2,1-4H3,(H,43,50)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)
InChIKey
PECHHDUIGFMARN-UHFFFAOYSA-N
Compound name
5-acetamido-3-[[4-[[3,5-dimethyl-4-[(8-sulfonaphthalen-2-yl)diazenyl]phenyl]diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1005.1074 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1006.1147 301.1
[M+Na]+ 1028.0966 315.8
[M-H]- 1004.1001 307.9
[M+NH4]+ 1023.1412 309.1
[M+K]+ 1044.0706 301.4
[M+H-H2O]+ 988.10466 289.0
[M+HCOO]- 1050.1056 309.1
[M+CH3COO]- 1064.1213 310.9
[M+Na-2H]- 1026.0821 327.8
[M]+ 1005.1069 347.9
[M]- 1005.1079 347.9
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.