CID 441909

Azukisaponin iii

Structural Information

Molecular Formula
C42H66O15
SMILES
C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)(C)C(=O)O
InChI
InChI=1S/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31-,32+,34-,35+,37+,38+,39-,40+,41+,42+/m0/s1
InChIKey
FXYSHYMHTAACSV-FTHMGGAWSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

810.4402 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.447476 282.5
[M+Na]+ 833.429418 284.2
[M-H]- 809.432924 277.8
[M+NH4]+ 828.474023 282.2
[M+K]+ 849.403358 274.0
[M+H-H2O]+ 793.437460 272.8
[M+HCOO]- 855.438401 283.4
[M+CH3COO]- 869.454051 286.3
[M+Na-2H]- 831.414866 305.4
[M]+ 810.43965142 286.3
[M]- 810.44074858 286.3
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

patents stripe