CID 163124694

(e,6r,9e)-n-[(2r)-1-[[(2s)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-14-bromo-9-(chloromethylidene)-6-methyltetradec-4-en-13-ynamide

Structural Information

Molecular Formula
C25H39BrClN3O3
SMILES
C[C@H](CC/C(=C/Cl)/CCCC#CBr)/C=C/CCC(=O)N[C@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N
InChI
InChI=1S/C25H39BrClN3O3/c1-18(2)23(24(28)32)30(5)25(33)20(4)29-22(31)13-9-8-11-19(3)14-15-21(17-27)12-7-6-10-16-26/h8,11,17-20,23H,6-7,9,12-15H2,1-5H3,(H2,28,32)(H,29,31)/b11-8+,21-17+/t19-,20+,23-/m0/s1
InChIKey
CVGGVCHALSWETH-XFPFEEKGSA-N
Compound name
(E,6R,9E)-N-[(2R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-14-bromo-9-(chloromethylidene)-6-methyltetradec-4-en-13-ynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.18634 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.19362 226.4
[M+Na]+ 566.17556 230.4
[M-H]- 542.17906 260.1
[M+NH4]+ 561.22016 264.7
[M+K]+ 582.14950 216.7
[M+H-H2O]+ 526.18360 217.2
[M+HCOO]- 588.18454 247.0
[M+CH3COO]- 602.20019 253.7
[M+Na-2H]- 564.16101 214.8
[M]+ 543.18579 249.6
[M]- 543.18689 249.6
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.