CID 21140493

Schembl16253

Structural Information

Molecular Formula
C30H56O12
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@]1(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O
InChI
InChI=1S/C30H56O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(34)40-28-25(36)22(19-32)41-30(28,20-33)42-29-27(38)26(37)24(35)21(18-31)39-29/h21-22,24-29,31-33,35-38H,2-20H2,1H3/t21-,22-,24-,25-,26+,27-,28+,29-,30+/m1/s1
InChIKey
GFVSRVTZAWLNBD-UTGHZIEOSA-N
Compound name
[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20370
Patents

608.3772 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.384476 244.1
[M+Na]+ 631.366418 240.2
[M-H]- 607.369924 239.6
[M+NH4]+ 626.411023 240.4
[M+K]+ 647.340358 239.8
[M+H-H2O]+ 591.374460 237.9
[M+HCOO]- 653.375401 261.6
[M+CH3COO]- 667.391051 250.9
[M+Na-2H]- 629.351866 235.4
[M]+ 608.37665142 250.4
[M]- 608.37774858 250.4
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