CID 122183469

Columbamide a

Structural Information

Molecular Formula
C23H41Cl2NO4
SMILES
CC(=O)OC[C@H](COC)N(C)C(=O)CC/C=C/CCCCC(CCCCCCCl)Cl
InChI
InChI=1S/C23H41Cl2NO4/c1-20(27)30-19-22(18-29-3)26(2)23(28)16-12-7-5-4-6-10-14-21(25)15-11-8-9-13-17-24/h5,7,21-22H,4,6,8-19H2,1-3H3/b7-5+/t21?,22-/m0/s1
InChIKey
VFUSKSIAISUKGN-DUNCQPMOSA-N
Compound name
[(2S)-2-[[(E)-10,16-dichlorohexadec-4-enoyl]-methylamino]-3-methoxypropyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

465.24127 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.24855 217.7
[M+Na]+ 488.23049 218.8
[M-H]- 464.23399 216.5
[M+NH4]+ 483.27509 234.0
[M+K]+ 504.20443 213.8
[M+H-H2O]+ 448.23853 211.9
[M+HCOO]- 510.23947 228.9
[M+CH3COO]- 524.25512 239.4
[M+Na-2H]- 486.21594 210.1
[M]+ 465.24072 230.0
[M]- 465.24182 230.0
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.