CID 6480406

Schembl6748281

Structural Information

Molecular Formula
C36H56N4O7
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC=C(C)C)C(=O)N)[C@@](CC(=O)N)(C(=O)N)O
InChI
InChI=1S/C36H56N4O7/c1-4-5-6-9-12-15-28(41)16-13-10-7-8-11-14-17-30(36(46,35(39)45)25-32(37)42)34(44)40-31(33(38)43)24-27-18-20-29(21-19-27)47-23-22-26(2)3/h14,17-22,30-31,46H,4-13,15-16,23-25H2,1-3H3,(H2,37,42)(H2,38,43)(H2,39,45)(H,40,44)/b17-14+/t30-,31+,36+/m1/s1
InChIKey
MRKKAQKUBKTUHM-BYVXVEJPSA-N
Compound name
(E,2S,3S)-3-N-[(2S)-1-amino-3-[4-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]-2-hydroxy-12-oxononadec-4-ene-1,2,3-tricarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

656.4149 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.42218 226.2
[M+Na]+ 679.40412 240.5
[M-H]- 655.40762 235.6
[M+NH4]+ 674.44872 234.2
[M+K]+ 695.37806 236.0
[M+H-H2O]+ 639.41216 224.5
[M+HCOO]- 701.41310 217.0
[M+CH3COO]- 715.42875 283.0
[M+Na-2H]- 677.38957 217.1
[M]+ 656.41435 216.3
[M]- 656.41545 216.3
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

patents stripe