CID 5278630

Schembl6800286

Structural Information

Molecular Formula
C37H55NO10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC=C(C)C)C(=O)O)[C@@](CC(=O)OC)(C(=O)O)O
InChI
InChI=1S/C37H55NO10/c1-5-6-7-10-13-16-29(39)17-14-11-8-9-12-15-18-31(37(46,36(44)45)26-33(40)47-4)34(41)38-32(35(42)43)25-28-19-21-30(22-20-28)48-24-23-27(2)3/h15,18-23,31-32,46H,5-14,16-17,24-26H2,1-4H3,(H,38,41)(H,42,43)(H,44,45)/b18-15+/t31-,32+,37+/m1/s1
InChIKey
AFWUCKWNGOCOKP-FJLUTIBXSA-N
Compound name
(E,2S,3S)-3-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]carbamoyl]-2-hydroxy-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

673.38257 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.38985 240.9
[M+Na]+ 696.37179 249.0
[M-H]- 672.37529 246.0
[M+NH4]+ 691.41639 252.4
[M+K]+ 712.34573 248.2
[M+H-H2O]+ 656.37983 241.3
[M+HCOO]- 718.38077 235.7
[M+CH3COO]- 732.39642 271.9
[M+Na-2H]- 694.35724 229.1
[M]+ 673.38202 239.6
[M]- 673.38312 239.6
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