CID 23247215

Macrolactin f

Structural Information

Molecular Formula
C24H34O5
SMILES
C[C@@H]1CCC/C=C/CCC(=O)C[C@H](C/C=C\C=C\[C@H](C/C=C/C=C\C(=O)O1)O)O
InChI
InChI=1S/C24H34O5/c1-20-13-7-3-2-4-8-16-22(26)19-23(27)17-11-5-9-14-21(25)15-10-6-12-18-24(28)29-20/h2,4-6,9-12,14,18,20-21,23,25,27H,3,7-8,13,15-17,19H2,1H3/b4-2+,10-6+,11-5-,14-9+,18-12-/t20-,21-,23+/m1/s1
InChIKey
KMKZBIGDFUKDCN-QLVJNLMHSA-N
Compound name
(3Z,5E,8S,9E,11Z,14S,19E,24R)-8,14-dihydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,19-pentaene-2,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

31
Patents

402.24063 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.24791 194.4
[M+Na]+ 425.22985 196.6
[M-H]- 401.23335 196.6
[M+NH4]+ 420.27445 198.8
[M+K]+ 441.20379 194.4
[M+H-H2O]+ 385.23789 191.7
[M+HCOO]- 447.23883 206.2
[M+CH3COO]- 461.25448 204.5
[M+Na-2H]- 423.21530 191.3
[M]+ 402.24008 183.8
[M]- 402.24118 183.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.