CID 475530

[ethoxycarbonyl-(ethoxycarbonylamino)amino] 3-[4-hydroxy-6,6-dimethyl-3-(3-methylbutanoyl)-1,7-bis(3-methylbut-2-enyl)-2,9-dioxo-5-bicyclo[3.3.1]non-3-enyl]-3-phenyl-propanoate

Structural Information

Molecular Formula
C41H56N2O10
SMILES
CCOC(=O)NN(C(=O)OCC)OC(=O)CC(C1=CC=CC=C1)C23C(=O)C(=C(C(C2=O)(CC(C3(C)C)CC=C(C)C)CC=C(C)C)O)C(=O)CC(C)C
InChI
InChI=1S/C41H56N2O10/c1-11-51-37(49)42-43(38(50)52-12-2)53-32(45)23-30(28-16-14-13-15-17-28)41-35(47)33(31(44)22-27(7)8)34(46)40(36(41)48,21-20-26(5)6)24-29(39(41,9)10)19-18-25(3)4/h13-18,20,27,29-30,46H,11-12,19,21-24H2,1-10H3,(H,42,49)
InChIKey
CETNYGWRYIUTDJ-UHFFFAOYSA-N
Compound name
[ethoxycarbonyl-(ethoxycarbonylamino)amino] 3-[4-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

736.3935 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.40078 264.3
[M+Na]+ 759.38272 276.2
[M-H]- 735.38622 274.2
[M+NH4]+ 754.42732 281.3
[M+K]+ 775.35666 265.0
[M+H-H2O]+ 719.39076 259.8
[M+HCOO]- 781.39170 264.4
[M+CH3COO]- 795.40735 293.8
[M+Na-2H]- 757.36817 255.9
[M]+ 736.39295 259.3
[M]- 736.39405 259.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.