CID 11104100

(2s)-4-[(2r)-2-hydroxy-7-[(2s,5r)-5-[(2r,5r)-5-[(2r,5r)-5-[(1r)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-yl]heptyl]-2-methyl-2h-furan-5-one

Structural Information

Molecular Formula
C37H64O7
SMILES
CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H]3CC[C@@H](O3)CCCCC[C@H](CC4=C[C@@H](OC4=O)C)O)O
InChI
InChI=1S/C37H64O7/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)32-21-22-35(43-32)36-24-23-34(44-36)33-20-19-30(42-33)17-14-12-13-16-29(38)26-28-25-27(2)41-37(28)40/h25,27,29-36,38-39H,3-24,26H2,1-2H3/t27-,29+,30-,31+,32+,33+,34+,35+,36+/m0/s1
InChIKey
QOHIAVFHDGKALR-UNIHDILDSA-N
Compound name
(2S)-4-[(2R)-2-hydroxy-7-[(2S,5R)-5-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-yl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.4652 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.47248 263.1
[M+Na]+ 643.45442 257.0
[M-H]- 619.45792 272.1
[M+NH4]+ 638.49902 264.7
[M+K]+ 659.42836 256.3
[M+H-H2O]+ 603.46246 260.3
[M+HCOO]- 665.46340 267.9
[M+CH3COO]- 679.47905 260.5
[M+Na-2H]- 641.43987 245.7
[M]+ 620.46465 266.8
[M]- 620.46575 266.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.