CID 171121161

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

Structural Information

Molecular Formula
C36H64O7
SMILES
CCCCCCCCC[C@H]([C@@H]1CC[C@H](O1)[C@H](CC[C@@H]([C@@H]2CC[C@H](O2)CCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O
InChI
InChI=1S/C36H64O7/c1-3-4-5-6-8-13-16-19-30(37)34-24-25-35(43-34)32(39)22-21-31(38)33-23-20-29(42-33)18-15-12-10-7-9-11-14-17-28-26-27(2)41-36(28)40/h26-27,29-35,37-39H,3-25H2,1-2H3/t27-,29+,30+,31-,32-,33-,34-,35-/m0/s1
InChIKey
WQZQTAFMUZJWFN-KCTXJUDOSA-N
Compound name
(2S)-4-[9-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxydecyl]oxolan-2-yl]butyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.4652 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.47248 264.1
[M+Na]+ 631.45442 257.6
[M-H]- 607.45792 267.8
[M+NH4]+ 626.49902 265.1
[M+K]+ 647.42836 255.7
[M+H-H2O]+ 591.46246 258.7
[M+HCOO]- 653.46340 268.4
[M+CH3COO]- 667.47905 258.1
[M+Na-2H]- 629.43987 247.8
[M]+ 608.46465 268.6
[M]- 608.46575 268.6
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.