CID 171990299

Methyl (2s)-2-[[(e,6r,9e)-14-bromo-9-(chloromethylidene)-6-methyltetradec-4-en-13-ynoyl]-methylamino]-3-(4-methoxyphenyl)propanoate

Structural Information

Molecular Formula
C28H37BrClNO4
SMILES
C[C@H](CC/C(=C/Cl)/CCCC#CBr)/C=C/CCC(=O)N(C)[C@@H](CC1=CC=C(C=C1)OC)C(=O)OC
InChI
InChI=1S/C28H37BrClNO4/c1-22(13-14-24(21-30)11-6-5-9-19-29)10-7-8-12-27(32)31(2)26(28(33)35-4)20-23-15-17-25(34-3)18-16-23/h7,10,15-18,21-22,26H,5-6,8,11-14,20H2,1-4H3/b10-7+,24-21+/t22-,26-/m0/s1
InChIKey
HCSFEHTYSRHQQW-VPYJHFLYSA-N
Compound name
methyl (2S)-2-[[(E,6R,9E)-14-bromo-9-(chloromethylidene)-6-methyltetradec-4-en-13-ynoyl]-methylamino]-3-(4-methoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.1594 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.16668 226.6
[M+Na]+ 588.14862 233.5
[M-H]- 564.15212 228.6
[M+NH4]+ 583.19322 234.7
[M+K]+ 604.12256 218.3
[M+H-H2O]+ 548.15666 217.9
[M+HCOO]- 610.15760 234.4
[M+CH3COO]- 624.17325 250.5
[M+Na-2H]- 586.13407 219.1
[M]+ 565.15885 244.8
[M]- 565.15995 244.8
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

No patent data available for this compound.