CID 3081371

Cladinose

Structural Information

Molecular Formula
C8H16O4
SMILES
C[C@H]([C@H]([C@](C)(CC=O)OC)O)O
InChI
InChI=1S/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3/t6-,7-,8+/m1/s1
InChIKey
AJSDVNKVGFVAQU-PRJMDXOYSA-N
Compound name
(3S,4R,5R)-4,5-dihydroxy-3-methoxy-3-methylhexanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

8
Patents

176.10486 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.11214 139.4
[M+Na]+ 199.09408 145.1
[M-H]- 175.09758 136.9
[M+NH4]+ 194.13868 158.2
[M+K]+ 215.06802 145.2
[M+H-H2O]+ 159.10212 135.4
[M+HCOO]- 221.10306 157.2
[M+CH3COO]- 235.11871 177.0
[M+Na-2H]- 197.07953 142.7
[M]+ 176.10431 141.0
[M]- 176.10541 141.0
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

patents stripe