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 174.5
[M+Na]+ 365.19344 178.4
[M-H]- 341.19694 176.4
[M+NH4]+ 360.23804 179.7
[M+K]+ 381.16738 175.2
[M+H-H2O]+ 325.20148 168.9
[M+HCOO]- 387.20242 183.1
[M+CH3COO]- 401.21807 210.0
[M+Na-2H]- 363.17889 168.8
[M]+ 342.20367 175.0
[M]- 342.20477 175.0
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.