CID 72163175

Ilexsaponin a1

Structural Information

Molecular Formula
C36H56O11
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C36H56O11/c1-18-9-14-36(30(44)47-28-26(41)25(40)24(39)20(17-37)46-28)16-15-32(3)19(27(36)35(18,6)45)7-8-21-31(2)12-11-23(38)34(5,29(42)43)22(31)10-13-33(21,32)4/h7,18,20-28,37-41,45H,8-17H2,1-6H3,(H,42,43)/t18-,20-,21-,22-,23+,24-,25+,26-,27-,28+,31-,32-,33-,34-,35-,36+/m1/s1
InChIKey
AWFZJSUJFSUBQU-MOJLLMCOSA-N
Compound name
(3S,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

11
Patents

664.38226 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.38954 250.2
[M+Na]+ 687.37148 246.8
[M+NH4]+ 682.41608 248.2
[M+K]+ 703.34542 253.0
[M-H]- 663.37498 241.9
[M+Na-2H]- 685.35693 263.7
[M]+ 664.38171 246.5
[M]- 664.38281 246.5
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