CID 5070782

Phytolaccasaponin g

Structural Information

Molecular Formula
C36H56O11
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC
InChI
InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)
InChIKey
SFZVDNKTWPZIJG-UHFFFAOYSA-N
Compound name
11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-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
4
Annotation Hits

12
References

16
Patents

664.38226 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.38954 255.8
[M+Na]+ 687.37148 258.8
[M-H]- 663.37498 251.5
[M+NH4]+ 682.41608 255.9
[M+K]+ 703.34542 246.9
[M+H-H2O]+ 647.37952 243.5
[M+HCOO]- 709.38046 257.6
[M+CH3COO]- 723.39611 267.3
[M+Na-2H]- 685.35693 276.8
[M]+ 664.38171 260.7
[M]- 664.38281 260.7
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.