CID 129905909

Secocrassumol

Structural Information

Molecular Formula
C22H34O6
SMILES
CC1=C([C@@H](OC1)/C=C(\C)/CC[C@@H]([C@]2(CCC(=O)O2)C)OC(=O)C)CC[C@H](C)O
InChI
InChI=1S/C22H34O6/c1-14(12-19-18(8-7-16(3)23)15(2)13-26-19)6-9-20(27-17(4)24)22(5)11-10-21(25)28-22/h12,16,19-20,23H,6-11,13H2,1-5H3/b14-12+/t16-,19-,20-,22+/m0/s1
InChIKey
RQLMLTMPMJYTKX-PTFTUURWSA-N
Compound name
[(E,1S)-5-[(2S)-3-[(3S)-3-hydroxybutyl]-4-methyl-2,5-dihydrofuran-2-yl]-4-methyl-1-[(2R)-2-methyl-5-oxooxolan-2-yl]pent-4-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.23553 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.24281 198.7
[M+Na]+ 417.22475 201.2
[M-H]- 393.22825 204.1
[M+NH4]+ 412.26935 211.9
[M+K]+ 433.19869 201.3
[M+H-H2O]+ 377.23279 194.7
[M+HCOO]- 439.23373 211.8
[M+CH3COO]- 453.24938 220.3
[M+Na-2H]- 415.21020 191.9
[M]+ 394.23498 202.7
[M]- 394.23608 202.7
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.