CID 70695680

Chembl2107756

Structural Information

Molecular Formula
C45H50N4O9
SMILES
CCCOC(=O)CCC1=C(C2=NC1=CC3=C(C(=C(N3)C=C4C5(C(C(=CC=C5C(=N4)C=C6C(=C(C(=C2)N6)C=C)C)C(=O)OC)C(=O)OC)C)C)CCC(=O)OCCO)C
InChI
InChI=1S/C45H50N4O9/c1-9-18-57-40(51)15-12-28-25(4)32-20-35-27(10-2)24(3)33(46-35)21-38-31-14-11-30(43(53)55-7)42(44(54)56-8)45(31,6)39(49-38)23-34-26(5)29(13-16-41(52)58-19-17-50)37(48-34)22-36(28)47-32/h10-11,14,20-23,42,46,48,50H,2,9,12-13,15-19H2,1,3-8H3
InChIKey
FAUYQBMLHZTELG-UHFFFAOYSA-N
Compound name
dimethyl 5-ethenyl-14-[3-(2-hydroxyethoxy)-3-oxopropyl]-4,9,15,19-tetramethyl-10-(3-oxo-3-propoxypropyl)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,21,23-dodecaene-20,21-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

154
Patents

790.3578 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.36508 274.4
[M+Na]+ 813.34702 285.4
[M-H]- 789.35052 274.7
[M+NH4]+ 808.39162 277.7
[M+K]+ 829.32096 273.6
[M+H-H2O]+ 773.35506 253.2
[M+HCOO]- 835.35600 278.4
[M+CH3COO]- 849.37165 281.1
[M+Na-2H]- 811.33247 266.7
[M]+ 790.35725 296.8
[M]- 790.35835 296.8
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

patents stripe