CID 129901028

4-[[6-[(1r)-1-ethyl-21-[[(1s)-2-hydroxy-1-methyl-2-oxo-ethyl]amino]-21-oxo-henicosoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C36H65NO12
SMILES
CC[C@H](CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)O)OC1C(C(C(C(O1)COC(=O)CCC(=O)O)O)O)O
InChI
InChI=1S/C36H65NO12/c1-3-27(48-36-34(44)33(43)32(42)28(49-36)25-47-31(41)24-23-30(39)40)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-29(38)37-26(2)35(45)46/h26-28,32-34,36,42-44H,3-25H2,1-2H3,(H,37,38)(H,39,40)(H,45,46)/t26-,27+,28?,32?,33?,34?,36?/m0/s1
InChIKey
UPLQRTIQUJPYDG-PFWBWYJMSA-N
Compound name
4-[[6-[(3R)-23-[[(1S)-1-carboxyethyl]amino]-23-oxotricosan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

703.4507 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.457976 267.3
[M+Na]+ 726.439918 270.2
[M-H]- 702.443424 267.8
[M+NH4]+ 721.484523 271.2
[M+K]+ 742.413858 270.2
[M+H-H2O]+ 686.447960 267.2
[M+HCOO]- 748.448901 264.5
[M+CH3COO]- 762.464551 277.1
[M+Na-2H]- 724.425366 249.0
[M]+ 703.45015142 262.8
[M]- 703.45124858 262.8
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

No patent data available for this compound.