CID 21597410

(4r,5r)-7,9-dibromo-n-[3-[2,6-dibromo-4-[2-(13-methyltetradecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

Structural Information

Molecular Formula
C36H51Br4N3O7
SMILES
CC(C)CCCCCCCCCCCC(=O)NCCC1=CC(=C(C(=C1)Br)OCCCNC(=O)C2=NO[C@@]3([C@@H]2O)CC(=C(C(=CO3)Br)OC)Br)Br
InChI
InChI=1S/C36H51Br4N3O7/c1-24(2)14-11-9-7-5-4-6-8-10-12-15-30(44)41-18-16-25-20-26(37)33(27(38)21-25)48-19-13-17-42-35(46)31-34(45)36(50-43-31)22-28(39)32(47-3)29(40)23-49-36/h20-21,23-24,34,45H,4-19,22H2,1-3H3,(H,41,44)(H,42,46)/t34-,36-/m1/s1
InChIKey
KPQUCGYIVZVWTG-QZCRLSDHSA-N
Compound name
(4R,5R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(13-methyltetradecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

953.046 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 954.05328 219.9
[M+Na]+ 976.03522 219.0
[M-H]- 952.03872 223.2
[M+NH4]+ 971.07982 221.1
[M+K]+ 992.00916 209.7
[M+H-H2O]+ 936.04326 232.5
[M+HCOO]- 998.04420 219.8
[M+CH3COO]- 1012.0599 265.9
[M+Na-2H]- 974.02067 214.1
[M]+ 953.04545 256.3
[M]- 953.04655 256.3
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.