CID 171120481

(3z,5e,8s,9e,11z,14s,17e,19e,24r)-14-hydroxy-24-methyl-8-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaene-2,16-dione

Structural Information

Molecular Formula
C30H42O10
SMILES
C[C@@H]1CCC/C=C/C=C/C(=O)C[C@H](C/C=C\C=C\[C@H](C/C=C/C=C\C(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
InChI
InChI=1S/C30H42O10/c1-21-13-7-3-2-4-8-14-22(32)19-23(33)15-9-5-10-16-24(17-11-6-12-18-26(34)38-21)39-30-29(37)28(36)27(35)25(20-31)40-30/h2,4-6,8-12,14,16,18,21,23-25,27-31,33,35-37H,3,7,13,15,17,19-20H2,1H3/b4-2+,9-5-,11-6+,14-8+,16-10+,18-12-/t21-,23+,24-,25-,27-,28+,29-,30-/m1/s1
InChIKey
DNHDESCWXZDXMN-GXNIMRGBSA-N
Compound name
(3Z,5E,8S,9E,11Z,14S,17E,19E,24R)-14-hydroxy-24-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaene-2,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.2778 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.285076 229.2
[M+Na]+ 585.267018 228.9
[M-H]- 561.270524 231.2
[M+NH4]+ 580.311623 223.3
[M+K]+ 601.240958 229.1
[M+H-H2O]+ 545.275060 225.4
[M+HCOO]- 607.276001 232.5
[M+CH3COO]- 621.291651 231.8
[M+Na-2H]- 583.252466 221.9
[M]+ 562.27725142 219.7
[M]- 562.27834858 219.7
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.