CID 173714

60033-54-7

Structural Information

Molecular Formula
C48H54N4O9S
SMILES
CCCCCCCCCCCC(=O)C1=CC(=C(C=C1)C)NC(=O)C2=C(C3=CC=CC=C3C(=C2)N=NC4=CC=C(C=C4)S(=O)(=O)N(CC)C5=CC(=CC(=C5)C(=O)OC)C(=O)OC)O
InChI
InChI=1S/C48H54N4O9S/c1-6-8-9-10-11-12-13-14-15-20-44(53)33-22-21-32(3)42(30-33)49-46(55)41-31-43(39-18-16-17-19-40(39)45(41)54)51-50-36-23-25-38(26-24-36)62(58,59)52(7-2)37-28-34(47(56)60-4)27-35(29-37)48(57)61-5/h16-19,21-31,54H,6-15,20H2,1-5H3,(H,49,55)
InChIKey
BRUWQWPJMQFIFT-UHFFFAOYSA-N
Compound name
dimethyl 5-[[4-[[3-[(5-dodecanoyl-2-methylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]diazenyl]phenyl]sulfonyl-ethylamino]benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

862.36115 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.36843 304.4
[M+Na]+ 885.35037 299.3
[M-H]- 861.35387 315.5
[M+NH4]+ 880.39497 295.0
[M+K]+ 901.32431 299.6
[M+H-H2O]+ 845.35841 288.6
[M+HCOO]- 907.35935 315.5
[M+CH3COO]- 921.37500 321.6
[M+Na-2H]- 883.33582 300.9
[M]+ 862.36060 316.1
[M]- 862.36170 316.1
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.