CID 122183470

Columbamide b

Structural Information

Molecular Formula
C23H40Cl3NO4
SMILES
CC(=O)OC[C@H](COC)N(C)C(=O)CC/C=C/CCCCC(CCCCCC(Cl)Cl)Cl
InChI
InChI=1S/C23H40Cl3NO4/c1-19(28)31-18-21(17-30-3)27(2)23(29)16-12-7-5-4-6-9-13-20(24)14-10-8-11-15-22(25)26/h5,7,20-22H,4,6,8-18H2,1-3H3/b7-5+/t20?,21-/m0/s1
InChIKey
JBEYLLUXESVNSE-QOZDHKFNSA-N
Compound name
[(2S)-3-methoxy-2-[methyl-[(E)-10,16,16-trichlorohexadec-4-enoyl]amino]propyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

499.2023 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.20958 219.6
[M+Na]+ 522.19152 220.8
[M-H]- 498.19502 217.8
[M+NH4]+ 517.23612 238.7
[M+K]+ 538.16546 215.2
[M+H-H2O]+ 482.19956 215.1
[M+HCOO]- 544.20050 229.9
[M+CH3COO]- 558.21615 243.7
[M+Na-2H]- 520.17697 210.5
[M]+ 499.20175 231.4
[M]- 499.20285 231.4
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.