CID 5278937

Schembl10082711

Structural Information

Molecular Formula
C36H55NO9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)CCCCC)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C36H55NO9/c1-3-5-7-10-14-18-29(38)19-15-11-8-9-12-16-20-30(36(46,35(44)45)26-32(39)40)33(41)37-31(34(42)43)25-28-23-21-27(22-24-28)17-13-6-4-2/h16,20-24,30-31,46H,3-15,17-19,25-26H2,1-2H3,(H,37,41)(H,39,40)(H,42,43)(H,44,45)/b20-16+/t30-,31+,36+/m1/s1
InChIKey
UYRSLNBZJRGROY-AEJCMYLNSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-pentylphenyl)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

645.3877 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.39498 234.0
[M+Na]+ 668.37692 240.7
[M-H]- 644.38042 236.1
[M+NH4]+ 663.42152 240.6
[M+K]+ 684.35086 239.7
[M+H-H2O]+ 628.38496 232.6
[M+HCOO]- 690.38590 229.0
[M+CH3COO]- 704.40155 266.3
[M+Na-2H]- 666.36237 221.2
[M]+ 645.38715 230.7
[M]- 645.38825 230.7
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