CID 53387504

Ieodomycin a

Structural Information

Molecular Formula
C13H22O4
SMILES
C/C(=C\C=C)/CC[C@H](C[C@@H](CC(=O)OC)O)O
InChI
InChI=1S/C13H22O4/c1-4-5-10(2)6-7-11(14)8-12(15)9-13(16)17-3/h4-5,11-12,14-15H,1,6-9H2,2-3H3/b10-5+/t11-,12+/m1/s1
InChIKey
LMFWMDRALYGQES-SRXIBPRUSA-N
Compound name
methyl (3S,5R,8E)-3,5-dihydroxy-8-methylundeca-8,10-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

11
Patents

242.15181 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.15909 160.7
[M+Na]+ 265.14103 164.3
[M-H]- 241.14453 157.3
[M+NH4]+ 260.18563 176.6
[M+K]+ 281.11497 162.5
[M+H-H2O]+ 225.14907 155.5
[M+HCOO]- 287.15001 176.8
[M+CH3COO]- 301.16566 190.5
[M+Na-2H]- 263.12648 158.1
[M]+ 242.15126 161.8
[M]- 242.15236 161.8
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