CID 5278933

Schembl10082706

Structural Information

Molecular Formula
C37H55NO10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OC2CCCCC2)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C37H55NO10/c1-2-3-4-7-11-16-28(39)17-12-8-5-6-9-15-20-31(37(47,36(45)46)26-33(40)41)34(42)38-32(35(43)44)25-27-21-23-30(24-22-27)48-29-18-13-10-14-19-29/h15,20-24,29,31-32,47H,2-14,16-19,25-26H2,1H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b20-15+/t31-,32+,37+/m1/s1
InChIKey
BUNDYFDNMXBEMR-XKJRDRPJSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-cyclohexyloxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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 233.1
[M+Na]+ 696.37179 240.7
[M-H]- 672.37529 236.5
[M+NH4]+ 691.41639 240.4
[M+K]+ 712.34573 237.1
[M+H-H2O]+ 656.37983 233.3
[M+HCOO]- 718.38077 233.8
[M+CH3COO]- 732.39642 269.5
[M+Na-2H]- 694.35724 220.7
[M]+ 673.38202 229.8
[M]- 673.38312 229.8
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