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]+ 343.211496 174.5
[M+Na]+ 365.193438 178.4
[M-H]- 341.196944 176.4
[M+NH4]+ 360.238043 179.7
[M+K]+ 381.167378 175.2
[M+H-H2O]+ 325.201480 168.9
[M+HCOO]- 387.202421 183.1
[M+CH3COO]- 401.218071 210.0
[M+Na-2H]- 363.178886 168.8
[M]+ 342.20367142 175.0
[M]- 342.20476858 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.