CID 132198

Anemarsaponin b

Structural Information

Molecular Formula
C45H74O18
SMILES
CC1=C(O[C@@H]2[C@H]1[C@]3(CCC4C(C3C2)CCC5[C@@]4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CCC(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
InChI
InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1-4H3/t19?,21?,22?,23?,24?,25?,27-,28+,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-/m0/s1
InChIKey
ROHLIYKWVMBBFX-DWGYQJTISA-N
Compound name
(2R,3R,4S,5S,6R)-2-[4-[(4S,8S,9S,13S)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

902.4875 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.49478 292.3
[M+Na]+ 925.47672 291.2
[M+NH4]+ 920.52132 291.4
[M+K]+ 941.45066 298.0
[M-H]- 901.48022 285.7
[M+Na-2H]- 923.46217 304.8
[M]+ 902.48695 290.2
[M]- 902.48805 290.2
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.