CID 6480384

(2s)-2-hydroxy-2-[(e,1s)-1-[[(1s)-2-hydroxy-1-[[4-(4-methyl-1,2,5-oxadiazol-3-yl)phenyl]methyl]-2-oxo-ethyl]carbamoyl]-10-oxo-heptadec-2-enyl]butanedioic acid

Structural Information

Molecular Formula
C34H47N3O10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C2=NON=C2C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C34H47N3O10/c1-3-4-5-8-11-14-26(38)15-12-9-6-7-10-13-16-27(34(46,33(44)45)22-29(39)40)31(41)35-28(32(42)43)21-24-17-19-25(20-18-24)30-23(2)36-47-37-30/h13,16-20,27-28,46H,3-12,14-15,21-22H2,1-2H3,(H,35,41)(H,39,40)(H,42,43)(H,44,45)/b16-13+/t27-,28+,34+/m1/s1
InChIKey
MXRPARXMTJNANU-JWKOSURTSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.3262 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.33348 225.2
[M+Na]+ 680.31542 239.3
[M-H]- 656.31892 232.2
[M+NH4]+ 675.36002 235.8
[M+K]+ 696.28936 231.8
[M+H-H2O]+ 640.32346 246.2
[M+HCOO]- 702.32440 229.8
[M+CH3COO]- 716.34005 266.4
[M+Na-2H]- 678.30087 246.4
[M]+ 657.32565 225.0
[M]- 657.32675 225.0
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

No patent data available for this compound.