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 293.1
[M+Na]+ 937.44032 291.4
[M+NH4]+ 932.48492 292.2
[M+K]+ 953.41426 299.4
[M-H]- 913.44382 286.5
[M+Na-2H]- 935.42577 310.8
[M]+ 914.45055 291.0
[M]- 914.45165 291.0
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.