CID 71595571

(2s)-2-hydroxy-3-[(2r,6r)-6-hydroxy-5-[(e)-4-methyl-6-(2,2,6-trimethylcyclohexyl)hex-3-enyl]-3,6-dihydro-2h-pyran-2-yl]-2h-furan-5-one

Structural Information

Molecular Formula
C25H38O5
SMILES
CC1CCCC(C1CC/C(=C/CCC2=CC[C@@H](O[C@H]2O)C3=CC(=O)O[C@@H]3O)/C)(C)C
InChI
InChI=1S/C25H38O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,17,20-21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3/b16-7+/t17?,20?,21-,23-,24+/m1/s1
InChIKey
OXJGBHHADSYCSD-SQFCQTOPSA-N
Compound name
(2S)-2-hydroxy-3-[(2R,6R)-6-hydroxy-5-[(E)-4-methyl-6-(2,2,6-trimethylcyclohexyl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.2719 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.27918 205.6
[M+Na]+ 441.26112 208.3
[M-H]- 417.26462 212.6
[M+NH4]+ 436.30572 215.8
[M+K]+ 457.23506 205.6
[M+H-H2O]+ 401.26916 199.3
[M+HCOO]- 463.27010 215.0
[M+CH3COO]- 477.28575 224.7
[M+Na-2H]- 439.24657 199.2
[M]+ 418.27135 203.7
[M]- 418.27245 203.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.