CID 131770055

(e)-4-[(1s,2s,3r)-2,3-dihydroxy-4-[[(2s,3s)-3-[(2s)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]cyclohexyl]-3-methylbut-2-enoic acid

Structural Information

Molecular Formula
C18H30O6
SMILES
C[C@H]([C@H]1[C@@H](O1)CC2CC[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)O)/C)C(C)O
InChI
InChI=1S/C18H30O6/c1-9(7-15(20)21)6-12-4-5-13(17(23)16(12)22)8-14-18(24-14)10(2)11(3)19/h7,10-14,16-19,22-23H,4-6,8H2,1-3H3,(H,20,21)/b9-7+/t10-,11?,12-,13?,14-,16-,17+,18-/m0/s1
InChIKey
MUWNEQMGMLXEFO-CXSJRMNRSA-N
Compound name
(E)-4-[(1S,2S,3R)-2,3-dihydroxy-4-[[(2S,3S)-3-[(2S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]cyclohexyl]-3-methylbut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.20422 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.21150 178.8
[M+Na]+ 365.19344 185.8
[M+NH4]+ 360.23804 182.8
[M+K]+ 381.16738 186.3
[M-H]- 341.19694 185.0
[M+Na-2H]- 363.17889 179.0
[M]+ 342.20367 182.0
[M]- 342.20477 182.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.