CID 821434

Meranzin hydrate

Structural Information

Molecular Formula
C15H18O5
SMILES
CC(C)([C@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)O)O
InChI
InChI=1S/C15H18O5/c1-15(2,18)12(16)8-10-11(19-3)6-4-9-5-7-13(17)20-14(9)10/h4-7,12,16,18H,8H2,1-3H3/t12-/m0/s1
InChIKey
KGGUASRIGLRPAX-LBPRGKRZSA-N
Compound name
8-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

4
Patents

278.11542 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12270 161.0
[M+Na]+ 301.10464 169.2
[M-H]- 277.10814 164.1
[M+NH4]+ 296.14924 175.9
[M+K]+ 317.07858 167.9
[M+H-H2O]+ 261.11268 155.2
[M+HCOO]- 323.11362 178.1
[M+CH3COO]- 337.12927 196.5
[M+Na-2H]- 299.09009 167.1
[M]+ 278.11487 165.5
[M]- 278.11597 165.5
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