CID 171119326

Aspacoside e

Structural Information

Molecular Formula
C34H52O12
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@H]5C[C@H]7[C@@H]6C(=C)C(=O)O7)C)C)CO)O)O)O)O)O
InChI
InChI=1S/C34H52O12/c1-14-23-21(44-30(14)41)12-20-18-6-5-16-11-17(7-9-33(16,3)19(18)8-10-34(20,23)4)43-32-29(27(39)25(37)22(13-35)45-32)46-31-28(40)26(38)24(36)15(2)42-31/h15-29,31-32,35-40H,1,5-13H2,2-4H3/t15-,16+,17-,18+,19-,20-,21-,22+,23-,24-,25+,26+,27-,28+,29+,31-,32+,33-,34-/m0/s1
InChIKey
IRTPXEYJPYKKEJ-FGQVTRTDSA-N
Compound name
(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-7-methylidene-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.3459 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.35318 256.2
[M+Na]+ 675.33512 256.8
[M-H]- 651.33862 250.5
[M+NH4]+ 670.37972 256.1
[M+K]+ 691.30906 262.0
[M+H-H2O]+ 635.34316 249.0
[M+HCOO]- 697.34410 257.6
[M+CH3COO]- 711.35975 261.2
[M+Na-2H]- 673.32057 271.8
[M]+ 652.34535 255.3
[M]- 652.34645 255.3
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.