CID 71301219

Acoschimperoside p, digluco-

Structural Information

Molecular Formula
C44H68O20
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)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
InChI
InChI=1S/C44H68O20/c1-18-36(63-40-34(53)32(51)37(27(16-46)62-40)64-39-33(52)31(50)30(49)26(15-45)61-39)38(56-5)35(54)41(58-18)60-22-8-10-42(3)21(13-22)6-7-24-23(42)9-11-43(4)29(20-12-28(48)57-17-20)25(59-19(2)47)14-44(24,43)55/h12,18,21-27,29-41,45-46,49-55H,6-11,13-17H2,1-5H3/t18-,21+,22-,23?,24?,25-,26+,27+,29-,30+,31-,32+,33+,34+,35+,36-,37+,38-,39-,40-,41-,42-,43+,44+/m0/s1
InChIKey
SPACVBVCXDPKMC-OWWOCXQTSA-N
Compound name
[(3S,5R,10S,13R,14R,16S,17R)-3-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5S,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-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

916.4304 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.43768 294.0
[M+Na]+ 939.41962 294.3
[M-H]- 915.42312 291.0
[M+NH4]+ 934.46422 294.4
[M+K]+ 955.39356 297.4
[M+H-H2O]+ 899.42766 289.5
[M+HCOO]- 961.42860 295.1
[M+CH3COO]- 975.44425 297.7
[M+Na-2H]- 937.40507 313.8
[M]+ 916.42985 294.9
[M]- 916.43095 294.9
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.