CID 156012932

Columbamide f

Structural Information

Molecular Formula
C25H45Cl2NO4
SMILES
CC(=O)OC[C@H](COC)N(C)C(=O)CC/C=C/CCCC[C@@H](CCCCCCCCCl)Cl
InChI
InChI=1S/C25H45Cl2NO4/c1-22(29)32-21-24(20-31-3)28(2)25(30)18-14-10-5-4-8-12-16-23(27)17-13-9-6-7-11-15-19-26/h5,10,23-24H,4,6-9,11-21H2,1-3H3/b10-5+/t23-,24-/m0/s1
InChIKey
VTWRZYHFYMEMTQ-ZMFQYLAGSA-N
Compound name
[(2S)-2-[[(E,10R)-10,18-dichlorooctadec-4-enoyl]-methylamino]-3-methoxypropyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

493.27255 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.27983 226.6
[M+Na]+ 516.26177 226.9
[M-H]- 492.26527 228.7
[M+NH4]+ 511.30637 240.9
[M+K]+ 532.23571 221.4
[M+H-H2O]+ 476.26981 220.4
[M+HCOO]- 538.27075 235.1
[M+CH3COO]- 552.28640 245.0
[M+Na-2H]- 514.24722 218.0
[M]+ 493.27200 235.9
[M]- 493.27310 235.9
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.