CID 129908845

O1-ethyl o5-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl] o3-[2-[2-[[4-[3-(p-tolylsulfonyl)-2-(p-tolylsulfonylmethyl)propanoyl]benzoyl]amino]ethoxy]ethyl] 5-bromo-1,1,3-trimethyl-hexane-1,3,5-tricarboxylate

Structural Information

Molecular Formula
C56H80BrNO19S2
SMILES
CCOC(=O)C(C)(C)CC(C)(CC(C)(C(=O)OCCOCCOCCOCCOCCOCCOC)Br)C(=O)OCCOCCNC(=O)C1=CC=C(C=C1)C(=O)C(CS(=O)(=O)C2=CC=C(C=C2)C)CS(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C56H80BrNO19S2/c1-9-75-51(61)54(4,5)40-55(6,41-56(7,57)53(63)77-37-35-74-33-32-73-31-30-72-29-28-71-27-26-70-25-24-68-8)52(62)76-36-34-69-23-22-58-50(60)45-16-14-44(15-17-45)49(59)46(38-78(64,65)47-18-10-42(2)11-19-47)39-79(66,67)48-20-12-43(3)13-21-48/h10-21,46H,9,22-41H2,1-8H3,(H,58,60)
InChIKey
WTKUDCFFYPTICP-UHFFFAOYSA-N
Compound name
1-O-ethyl 5-O-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 3-O-[2-[2-[[4-[3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]propanoyl]benzoyl]amino]ethoxy]ethyl] 5-bromo-1,1,3-trimethylhexane-1,3,5-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1213.3949 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1214.4022 295.1
[M+Na]+ 1236.3841 303.2
[M-H]- 1212.3876 341.1
[M+NH4]+ 1231.4287 356.4
[M+K]+ 1252.3581 283.1
[M+H-H2O]+ 1196.3922 277.8
[M+HCOO]- 1258.3931 338.9
[M+CH3COO]- 1272.4088 333.2
[M+Na-2H]- 1234.3696 319.0
[M]+ 1213.3944 319.8
[M]- 1213.3954 319.8
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.