CID 131752353

3b-pregnadienolone 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-rhamnosyl-(1->4)-glucoside]

Structural Information

Molecular Formula
C45H70O19
SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5CCC6(C7CCC8(C(C7CC=C6C5)CC=C8C(=O)C)C)C)CO)C)C)O)O)O
InChI
InChI=1S/C45H70O19/c1-17(47)24-9-10-25-23-8-7-21-15-22(11-13-44(21,5)26(23)12-14-45(24,25)6)60-43-36(56)32(52)39(27(16-46)61-43)64-42-35(55)31(51)38(20(4)59-42)63-41-34(54)30(50)37(19(3)58-41)62-40-33(53)29(49)28(48)18(2)57-40/h7,9,18-20,22-23,25-43,46,48-56H,8,10-16H2,1-6H3
InChIKey
SULXAXUGFHTBKQ-UHFFFAOYSA-N
Compound name
1-[3-[5-[5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

914.4511 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.45838 294.5
[M+Na]+ 937.44032 295.6
[M-H]- 913.44382 290.3
[M+NH4]+ 932.48492 295.1
[M+K]+ 953.41426 295.7
[M+H-H2O]+ 897.44836 290.9
[M+HCOO]- 959.44930 295.7
[M+CH3COO]- 973.46495 298.4
[M+Na-2H]- 935.42577 319.0
[M]+ 914.45055 299.3
[M]- 914.45165 299.3
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.