CID 6479245

(3r,6s,7e,9s,12e,14s)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylene-1-oxacyclotetradeca-7,12-diene-2,4-dione

Structural Information

Molecular Formula
C21H32O6
SMILES
CC[C@H]1/C(=C/C(=C)C[C@@H](/C=C/[C@@H](C(C(=O)[C@H](C(=O)O1)C)(CO)O)OC)C)/C
InChI
InChI=1S/C21H32O6/c1-7-17-15(4)11-14(3)10-13(2)8-9-18(26-6)21(25,12-22)19(23)16(5)20(24)27-17/h8-9,11,13,16-18,22,25H,3,7,10,12H2,1-2,4-6H3/b9-8+,15-11+/t13-,16-,17+,18+,21?/m1/s1
InChIKey
QPAKKFXBRDOIDW-QQLLGVBSSA-N
Compound name
(3R,6S,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

380.21988 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.22716 185.7
[M+Na]+ 403.20910 193.5
[M-H]- 379.21260 186.7
[M+NH4]+ 398.25370 195.5
[M+K]+ 419.18304 191.9
[M+H-H2O]+ 363.21714 184.8
[M+HCOO]- 425.21808 199.1
[M+CH3COO]- 439.23373 212.9
[M+Na-2H]- 401.19455 182.2
[M]+ 380.21933 185.1
[M]- 380.22043 185.1
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.