CID 509193

8-(methoxycarbonyl)octyl 5-deoxy-5-(1,4,5-trideoxy-1,4-imino-5-c-methyl-d-arabinito-n-yl).alpha.-d-arabinofuranoside

Structural Information

Molecular Formula
C21H39NO8
SMILES
CC[C@@H]1[C@H]([C@@H](CN1C[C@@H]2[C@H]([C@@H]([C@H](O2)OCCCCCCCCC(=O)OC)O)O)O)O
InChI
InChI=1S/C21H39NO8/c1-3-14-18(25)15(23)12-22(14)13-16-19(26)20(27)21(30-16)29-11-9-7-5-4-6-8-10-17(24)28-2/h14-16,18-21,23,25-27H,3-13H2,1-2H3/t14-,15-,16-,18-,19-,20+,21+/m1/s1
InChIKey
ULDVUEIDWDNMSV-RXPDXRJRSA-N
Compound name
methyl 9-[(2S,3S,4S,5R)-5-[[(2R,3R,4R)-2-ethyl-3,4-dihydroxypyrrolidin-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]oxynonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.26758 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.27486 205.1
[M+Na]+ 456.25680 206.5
[M-H]- 432.26030 204.6
[M+NH4]+ 451.30140 213.2
[M+K]+ 472.23074 204.8
[M+H-H2O]+ 416.26484 199.0
[M+HCOO]- 478.26578 215.0
[M+CH3COO]- 492.28143 221.8
[M+Na-2H]- 454.24225 196.5
[M]+ 433.26703 208.7
[M]- 433.26813 208.7
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.