CID 162918867

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

Structural Information

Molecular Formula
C35H62O6
SMILES
CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCC3=C[C@@H](OC3=O)C)O)O
InChI
InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-20-29(36)31-22-24-33(40-31)34-25-23-32(41-34)30(37)21-18-15-12-11-13-16-19-28-26-27(2)39-35(28)38/h26-27,29-34,36-37H,3-25H2,1-2H3/t27-,29-,30+,31+,32+,33+,34+/m0/s1
InChIKey
IOOTXTULPVDGJN-LKSAKRJGSA-N
Compound name
(2S)-4-[(9R)-9-hydroxy-9-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.45465 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.46193 257.8
[M+Na]+ 601.44387 252.7
[M-H]- 577.44737 262.8
[M+NH4]+ 596.48847 260.8
[M+K]+ 617.41781 250.3
[M+H-H2O]+ 561.45191 252.0
[M+HCOO]- 623.45285 264.7
[M+CH3COO]- 637.46850 254.5
[M+Na-2H]- 599.42932 242.8
[M]+ 578.45410 262.9
[M]- 578.45520 262.9
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.