CID 207908

Acobioside a

Structural Information

Molecular Formula
C36H56O14
SMILES
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2C[C@H]3CC[C@@H]4[C@@H]([C@]3([C@@H](C2)O)C)CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-12-18-5-6-22-21(35(18,3)24(38)13-19)7-9-34(2)20(8-10-36(22,34)44)17-11-25(39)46-15-17/h11,16,18-24,26-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18+,19+,20+,21-,22+,23+,24+,26+,27-,28+,29+,30+,31-,32-,33-,34+,35-,36-/m0/s1
InChIKey
CMUOOPXNBJLJQK-KZYPCYBJSA-N
Compound name
3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,14-dihydroxy-3-[(2R,3R,4S,5R,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.367 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.37428 262.1
[M+Na]+ 735.35622 263.6
[M-H]- 711.35972 257.6
[M+NH4]+ 730.40082 262.4
[M+K]+ 751.33016 266.5
[M+H-H2O]+ 695.36426 254.2
[M+HCOO]- 757.36520 263.7
[M+CH3COO]- 771.38085 267.2
[M+Na-2H]- 733.34167 278.8
[M]+ 712.36645 261.8
[M]- 712.36755 261.8
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.