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]+ 704.45798 267.3
[M+Na]+ 726.43992 270.2
[M-H]- 702.44342 267.8
[M+NH4]+ 721.48452 271.2
[M+K]+ 742.41386 270.2
[M+H-H2O]+ 686.44796 267.2
[M+HCOO]- 748.44890 264.5
[M+CH3COO]- 762.46455 277.1
[M+Na-2H]- 724.42537 249.0
[M]+ 703.45015 262.8
[M]- 703.45125 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.