CID 171119268

(2s)-4-[(2s)-2-hydroxy-12-[(2s,5r)-5-[(1r)-1,10,11-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2h-furan-5-one

Structural Information

Molecular Formula
C35H64O7
SMILES
CCCC(C(CCCCCCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCC[C@@H](CC2=C[C@@H](OC2=O)C)O)O)O)O
InChI
InChI=1S/C35H64O7/c1-3-18-31(37)32(38)21-16-12-8-9-13-17-22-33(39)34-24-23-30(42-34)20-15-11-7-5-4-6-10-14-19-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29-,30-,31?,32?,33+,34+/m0/s1
InChIKey
VMVVAKUSEGPLKU-WXSAUMOVSA-N
Compound name
(2S)-4-[(2S)-2-hydroxy-12-[(2S,5R)-5-[(1R)-1,10,11-trihydroxytetradecyl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.4652 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.47248 263.0
[M+Na]+ 619.45442 256.3
[M-H]- 595.45792 261.3
[M+NH4]+ 614.49902 263.4
[M+K]+ 635.42836 253.3
[M+H-H2O]+ 579.46246 255.6
[M+HCOO]- 641.46340 266.8
[M+CH3COO]- 655.47905 255.6
[M+Na-2H]- 617.43987 247.3
[M]+ 596.46465 268.3
[M]- 596.46575 268.3
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.