CID 6451096

Macrolactin-a

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

402.24063 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.24791 194.8
[M+Na]+ 425.22985 197.2
[M-H]- 401.23335 195.9
[M+NH4]+ 420.27445 198.6
[M+K]+ 441.20379 194.7
[M+H-H2O]+ 385.23789 192.1
[M+HCOO]- 447.23883 206.2
[M+CH3COO]- 461.25448 202.6
[M+Na-2H]- 423.21530 192.1
[M]+ 402.24008 184.5
[M]- 402.24118 184.5
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.