CID 10393904

(2s)-2-methyl-4-[12-[(2s,5r)-5-[(z,1r)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2h-furan-5-one

Structural Information

Molecular Formula
C37H66O6
SMILES
CCCCC/C=C\CCC(C(CCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)O)O
InChI
InChI=1S/C37H66O6/c1-3-4-5-6-11-16-19-24-33(38)34(39)25-20-21-26-35(40)36-28-27-32(43-36)23-18-15-13-10-8-7-9-12-14-17-22-31-29-30(2)42-37(31)41/h11,16,29-30,32-36,38-40H,3-10,12-15,17-28H2,1-2H3/b16-11-/t30-,32-,33?,34?,35+,36+/m0/s1
InChIKey
SOGWLSYPOCAMCB-UXWXETMMSA-N
Compound name
(2S)-2-methyl-4-[12-[(2S,5R)-5-[(Z,1R)-1,6,7-trihydroxyhexadec-10-enyl]oxolan-2-yl]dodecyl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.48596 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.49324 268.4
[M+Na]+ 629.47518 262.2
[M-H]- 605.47868 267.6
[M+NH4]+ 624.51978 269.2
[M+K]+ 645.44912 257.4
[M+H-H2O]+ 589.48322 260.5
[M+HCOO]- 651.48416 274.0
[M+CH3COO]- 665.49981 259.2
[M+Na-2H]- 627.46063 252.8
[M]+ 606.48541 274.6
[M]- 606.48651 274.6
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.