CID 6441867

Grahamimycin a

Structural Information

Molecular Formula
C14H18O6
SMILES
C[C@@H]1C/C=C\C(=O)O[C@H](C[C@H](C(=O)/C=C\C(=O)O1)O)C
InChI
InChI=1S/C14H18O6/c1-9-4-3-5-13(17)20-10(2)8-12(16)11(15)6-7-14(18)19-9/h3,5-7,9-10,12,16H,4,8H2,1-2H3/b5-3-,7-6-/t9-,10+,12-/m1/s1
InChIKey
CZZDNDKEYUQSIO-DYQTXGFWSA-N
Compound name
(3Z,6R,9Z,12R,14S)-12-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8,11-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

282.11035 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.11763 157.6
[M+Na]+ 305.09957 168.2
[M+NH4]+ 300.14417 161.8
[M+K]+ 321.07351 165.0
[M-H]- 281.10307 160.7
[M+Na-2H]- 303.08502 160.0
[M]+ 282.10980 159.4
[M]- 282.11090 159.4
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