CID 5278634

Schembl6748272

Structural Information

Molecular Formula
C36H53NO11
SMILES
CCCCCCC(C(=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)O)(C(=O)O)O)O
InChI
InChI=1S/C36H53NO11/c1-4-5-6-12-15-30(38)31(39)16-13-10-8-7-9-11-14-28(36(47,35(45)46)24-32(40)41)33(42)37-29(34(43)44)23-26-17-19-27(20-18-26)48-22-21-25(2)3/h11,14,17-21,28-30,38,47H,4-10,12-13,15-16,22-24H2,1-3H3,(H,37,42)(H,40,41)(H,43,44)(H,45,46)/b14-11+/t28-,29+,30?,36+/m1/s1
InChIKey
FAVIOBJVAQJPDS-SZQHEXLQSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-12-hydroxy-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

675.3619 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.36918 236.4
[M+Na]+ 698.35112 242.3
[M-H]- 674.35462 242.4
[M+NH4]+ 693.39572 245.3
[M+K]+ 714.32506 242.0
[M+H-H2O]+ 658.35916 235.0
[M+HCOO]- 720.36010 225.5
[M+CH3COO]- 734.37575 269.2
[M+Na-2H]- 696.33657 223.8
[M]+ 675.36135 233.3
[M]- 675.36245 233.3
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