CID 171121146

(2s)-4-[(15r)-9,15-dihydroxy-15-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2h-furan-5-one

Structural Information

Molecular Formula
C37H68O6
SMILES
CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCC(CCCCCCCCC2=C[C@@H](OC2=O)C)O)O)O
InChI
InChI=1S/C37H68O6/c1-3-4-5-6-7-8-9-10-15-20-25-33(39)35-27-28-36(43-35)34(40)26-21-16-19-24-32(38)23-18-14-12-11-13-17-22-31-29-30(2)42-37(31)41/h29-30,32-36,38-40H,3-28H2,1-2H3/t30-,32?,33+,34+,35+,36+/m0/s1
InChIKey
FFYADDYFFJTVSC-URCADZRVSA-N
Compound name
(2S)-4-[(15R)-9,15-dihydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.5016 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.50888 269.2
[M+Na]+ 631.49082 262.6
[M-H]- 607.49432 268.3
[M+NH4]+ 626.53542 270.0
[M+K]+ 647.46476 258.4
[M+H-H2O]+ 591.49886 261.2
[M+HCOO]- 653.49980 274.6
[M+CH3COO]- 667.51545 260.3
[M+Na-2H]- 629.47627 253.6
[M]+ 608.50105 276.2
[M]- 608.50215 276.2
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.