CID 171119307

Arabidopside f

Structural Information

Molecular Formula
C43H68O11
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCC[C@H]2C=CC(=O)[C@H]2C/C=C\CC
InChI
InChI=1S/C43H68O11/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-26-38(46)51-31-34(32-52-43-42(50)41(49)40(48)37(30-44)54-43)53-39(47)27-23-19-21-24-33-28-29-36(45)35(33)25-20-6-4-2/h5-7,9-10,12-13,20,28-29,33-35,37,40-44,48-50H,3-4,8,11,14-19,21-27,30-32H2,1-2H3/b7-5-,10-9-,13-12-,20-6-/t33-,34+,35-,37+,40-,41-,42+,43+/m0/s1
InChIKey
IFNPENGUFFXCFH-CGKXPTHNSA-N
Compound name
[(2S)-2-[6-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]hexanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.47614 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.48342 272.0
[M+Na]+ 783.46536 278.1
[M-H]- 759.46886 268.3
[M+NH4]+ 778.50996 276.0
[M+K]+ 799.43930 275.6
[M+H-H2O]+ 743.47340 273.4
[M+HCOO]- 805.47434 285.3
[M+CH3COO]- 819.48999 283.5
[M+Na-2H]- 781.45081 253.0
[M]+ 760.47559 269.7
[M]- 760.47669 269.7
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.