CID 168265151

(1r,3r,4r,4as,5's)-1-[[(2r,3s,4s,5s,6s)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methoxymethoxy)tetrahydropyran-2-yl]oxymethyl]-5'-(3-furyl)-8-(methoxymethoxymethyl)-3-methyl-spiro[2,3,4a,5,6,7-hexahydro-1h-naphthalene-4,3'-tetrahydrofuran]-2'-one

Structural Information

Molecular Formula
C30H44O12
SMILES
C[C@@H]1C[C@H](C2=C(CCC[C@@H]2[C@@]13C[C@H](OC3=O)C4=COC=C4)COCOC)CO[C@H]5[C@H]([C@H]([C@@H]([C@@H](O5)CO)O)O)OCOC
InChI
InChI=1S/C30H44O12/c1-17-9-20(14-39-28-27(40-16-36-3)26(33)25(32)23(11-31)41-28)24-19(13-38-15-35-2)5-4-6-21(24)30(17)10-22(42-29(30)34)18-7-8-37-12-18/h7-8,12,17,20-23,25-28,31-33H,4-6,9-11,13-16H2,1-3H3/t17-,20+,21+,22+,23+,25-,26+,27+,28-,30-/m1/s1
InChIKey
SNIKOICARCYNOH-VIWAZZKKSA-N
Compound name
(1R,3R,4R,4aS,5'S)-1-[[(2R,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methoxymethoxy)oxan-2-yl]oxymethyl]-5'-(furan-3-yl)-8-(methoxymethoxymethyl)-3-methylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-4,3'-oxolane]-2'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.28326 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.29054 234.3
[M+Na]+ 619.27248 234.4
[M-H]- 595.27598 243.2
[M+NH4]+ 614.31708 237.3
[M+K]+ 635.24642 237.0
[M+H-H2O]+ 579.28052 228.9
[M+HCOO]- 641.28146 238.2
[M+CH3COO]- 655.29711 254.7
[M+Na-2H]- 617.25793 228.3
[M]+ 596.28271 239.5
[M]- 596.28381 239.5
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.