CID 482163

Saponin 4

Structural Information

Molecular Formula
C42H68O14
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)OC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)OC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C42H68O14/c1-37(2)13-15-42(36(51)52)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(39(4,20-45)25(38)9-12-41(26,40)6)55-35-33(31(49)29(47)24(19-44)54-35)56-34-32(50)30(48)28(46)23(18-43)53-34/h7,22-35,43-50H,8-20H2,1-6H3,(H,51,52)/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34?,35?,38-,39-,40+,41+,42-/m0/s1
InChIKey
WCMJLEULXWUCRF-VVMGSQKUSA-N
Compound name
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

796.4609 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.46818 280.5
[M+Na]+ 819.45012 282.7
[M-H]- 795.45362 274.9
[M+NH4]+ 814.49472 280.1
[M+K]+ 835.42406 272.7
[M+H-H2O]+ 779.45816 271.0
[M+HCOO]- 841.45910 281.3
[M+CH3COO]- 855.47475 284.3
[M+Na-2H]- 817.43557 303.1
[M]+ 796.46035 283.2
[M]- 796.46145 283.2
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.