CID 3044181

Agavoside b

Structural Information

Molecular Formula
C39H62O14
SMILES
C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-24(53-39)12-23-21-6-5-19-11-20(8-9-37(19,3)22(21)13-27(42)38(23,28)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-26,28-36,40-41,43-47H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26-,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38-,39?/m1/s1
InChIKey
YEKZYRCPUZIPAI-IEBUPIFISA-N
Compound name
(1R,2S,4S,5'R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

2
Patents

754.41394 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.42122 276.0
[M+Na]+ 777.40316 275.9
[M-H]- 753.40666 270.3
[M+NH4]+ 772.44776 275.8
[M+K]+ 793.37710 281.4
[M+H-H2O]+ 737.41120 271.1
[M+HCOO]- 799.41214 276.9
[M+CH3COO]- 813.42779 280.0
[M+Na-2H]- 775.38861 292.8
[M]+ 754.41339 275.4
[M]- 754.41449 275.4
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

patents stripe