CID 113150

Dtxsid2069789

Structural Information

Molecular Formula
C49H54N4O12S2
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C(=C2)OC4=CC=C(C=C4)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)NC(=O)C)O)O)C(C)(C)CC
InChI
InChI=1S/C49H54N4O12S2/c1-8-48(4,5)31-16-21-40(38(26-31)49(6,7)9-2)64-23-13-12-22-50-47(57)37-28-41(35-14-10-11-15-36(35)45(37)55)65-33-19-17-32(18-20-33)52-53-44-42(67(61,62)63)25-30-24-34(66(58,59)60)27-39(51-29(3)54)43(30)46(44)56/h10-11,14-21,24-28,55-56H,8-9,12-13,22-23H2,1-7H3,(H,50,57)(H,51,54)(H,58,59,60)(H,61,62,63)
InChIKey
NZCVUOKHPIGKMF-UHFFFAOYSA-N
Compound name
5-acetamido-3-[[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

84
Patents

954.318 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.32528 293.6
[M+Na]+ 977.30722 307.9
[M-H]- 953.31072 299.6
[M+NH4]+ 972.35182 300.8
[M+K]+ 993.28116 290.9
[M+H-H2O]+ 937.31526 276.8
[M+HCOO]- 999.31620 301.2
[M+CH3COO]- 1013.3319 303.5
[M+Na-2H]- 975.29267 320.5
[M]+ 954.31745 335.7
[M]- 954.31855 335.7
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