CID 91666541

Dtxsid601340918

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 289.3
[M+Na]+ 1171.4217 287.7
[M-H]- 1147.4252 297.1
[M+NH4]+ 1166.4663 290.8
[M+K]+ 1187.3957 272.9
[M+H-H2O]+ 1131.4298 267.8
[M+HCOO]- 1193.4307 291.4
[M+CH3COO]- 1207.4464 349.6
[M+Na-2H]- 1169.4072 322.9
[M]+ 1148.4320 308.4
[M]- 1148.4330 308.4
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.