CID 171120109

(2s)-4-[(13r)-13-hydroxy-13-[(2r,5r)-5-[(z,1s)-1-hydroxytridec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2h-furan-5-one

Structural Information

Molecular Formula
C35H62O5
SMILES
CCCCCCCC/C=C\CC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)O
InChI
InChI=1S/C35H62O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h15,18,28-29,31-34,36-37H,3-14,16-17,19-27H2,1-2H3/b18-15-/t29-,31-,32+,33+,34+/m0/s1
InChIKey
NFUCVCGYTFOYNA-MFWIPORVSA-N
Compound name
(2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(Z,1S)-1-hydroxytridec-4-enyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.4597 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.46698 257.5
[M+Na]+ 585.44892 253.1
[M-H]- 561.45242 258.3
[M+NH4]+ 580.49352 261.0
[M+K]+ 601.42286 248.1
[M+H-H2O]+ 545.45696 249.6
[M+HCOO]- 607.45790 266.1
[M+CH3COO]- 621.47355 253.0
[M+Na-2H]- 583.43437 244.0
[M]+ 562.45915 264.1
[M]- 562.46025 264.1
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.