CID 25232747

(1r,2r,5s,6s,8s,9r,11s,12s,13r,14r,15r,16r)-15-[(2r,6s)-7-hydroxy-6-methylheptan-2-yl]-2,16-dimethyl-5-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-9,11,13,14-tetrol

Structural Information

Molecular Formula
C32H54O11
SMILES
C[C@@H](CCC[C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@H]([C@@]45[C@@]3(CC[C@@H]([C@@H]4O5)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)O)C)O)O)CO
InChI
InChI=1S/C32H54O11/c1-15(13-33)6-5-7-16(2)21-23(37)24(38)26-29(21,3)10-9-19-30(4)11-8-18(42-28-25(39)22(36)17(34)14-41-28)27-32(30,43-27)20(35)12-31(19,26)40/h15-28,33-40H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22-,23+,24-,25+,26+,27-,28-,29+,30+,31-,32-/m0/s1
InChIKey
SOVMHZODGWLPJC-HMRISKBOSA-N
Compound name
(1R,2R,5S,6S,8S,9R,11S,12S,13R,14R,15R,16R)-15-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-2,16-dimethyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-9,11,13,14-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.36664 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.37392 227.6
[M+Na]+ 637.35586 232.1
[M-H]- 613.35936 223.7
[M+NH4]+ 632.40046 228.7
[M+K]+ 653.32980 228.2
[M+H-H2O]+ 597.36390 215.9
[M+HCOO]- 659.36484 230.8
[M+CH3COO]- 673.38049 235.0
[M+Na-2H]- 635.34131 248.7
[M]+ 614.36609 230.8
[M]- 614.36719 230.8
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.