CID 168282416

Anaenamide c

Structural Information

Molecular Formula
C26H37ClN2O7
SMILES
CCCCCC1=C(C(=CC=C1)OC)C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H](C)C(=O)NC/C=C(/C(=O)N)\Cl
InChI
InChI=1S/C26H37ClN2O7/c1-6-8-9-11-18-12-10-13-20(34-5)21(18)25(32)36-22(16(3)7-2)26(33)35-17(4)24(31)29-15-14-19(27)23(28)30/h10,12-14,16-17,22H,6-9,11,15H2,1-5H3,(H2,28,30)(H,29,31)/b19-14-/t16-,17-,22+/m0/s1
InChIKey
LTXVHFMULICVHY-FDDLUDOBSA-N
Compound name
[(2R,3S)-1-[(2S)-1-[[(Z)-4-amino-3-chloro-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]oxy-3-methyl-1-oxopentan-2-yl] 2-methoxy-6-pentylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

524.22894 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.23622 225.9
[M+Na]+ 547.21816 225.9
[M-H]- 523.22166 223.2
[M+NH4]+ 542.26276 228.9
[M+K]+ 563.19210 224.4
[M+H-H2O]+ 507.22620 218.7
[M+HCOO]- 569.22714 215.5
[M+CH3COO]- 583.24279 252.0
[M+Na-2H]- 545.20361 215.1
[M]+ 524.22839 234.0
[M]- 524.22949 234.0
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.