CID 5278635

Schembl6748274

Structural Information

Molecular Formula
C36H55NO10
SMILES
CCCCCCCC(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)O)(C(=O)O)O)O
InChI
InChI=1S/C36H55NO10/c1-4-5-6-9-12-15-28(38)16-13-10-7-8-11-14-17-30(36(46,35(44)45)25-32(39)40)33(41)37-31(34(42)43)24-27-18-20-29(21-19-27)47-23-22-26(2)3/h14,17-22,28,30-31,38,46H,4-13,15-16,23-25H2,1-3H3,(H,37,41)(H,39,40)(H,42,43)(H,44,45)/b17-14+/t28?,30-,31+,36+/m1/s1
InChIKey
JIIYUWDFFCHFKL-JACYUVIRSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-11-hydroxy-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

661.38257 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.38985 235.5
[M+Na]+ 684.37179 241.0
[M-H]- 660.37529 239.0
[M+NH4]+ 679.41639 242.0
[M+K]+ 700.34573 240.6
[M+H-H2O]+ 644.37983 233.5
[M+HCOO]- 706.38077 226.4
[M+CH3COO]- 720.39642 266.8
[M+Na-2H]- 682.35724 222.3
[M]+ 661.38202 231.6
[M]- 661.38312 231.6
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