CID 91666541

71463-76-8

Structural Information

Molecular Formula
C56H68N4O22
SMILES
CC1=C(C=CC(=C1)NC(=O)OCC(C)(C)COC(=O)C(C)(C)COC(=O)NC2=CC(=C(C=C2)NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)C)NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
InChI
InChI=1S/C56H68N4O22/c1-13-42(61)72-28-55(29-73-43(62)14-2,30-74-44(63)15-3)34-81-51(70)59-40-21-19-38(23-36(40)7)57-49(68)79-26-53(9,10)25-78-48(67)54(11,12)27-80-50(69)58-39-20-22-41(37(8)24-39)60-52(71)82-35-56(31-75-45(64)16-4,32-76-46(65)17-5)33-77-47(66)18-6/h13-24H,1-6,25-35H2,7-12H3,(H,57,68)(H,58,69)(H,59,70)(H,60,71)
InChIKey
KTZSQNPXSCFKOV-UHFFFAOYSA-N
Compound name
[2,2-dimethyl-3-[[3-methyl-4-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]carbamoyloxy]propyl] 2,2-dimethyl-3-[[3-methyl-4-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]carbamoyloxy]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1148.4325 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1149.4398 313.2
[M+Na]+ 1171.4217 319.4
[M+NH4]+ 1166.4663 319.4
[M+K]+ 1187.3957 313.4
[M-H]- 1147.4252 314.9
[M+Na-2H]- 1169.4072 339.2
[M]+ 1148.4320 318.4
[M]- 1148.4330 318.4
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.