CID 85229712

Pisumsaponin ii

Structural Information

Molecular Formula
C48H76O18
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C=O)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,20-21,23-38,40-42,49,51-58H,10-19H2,1-8H3,(H,59,60)
InChIKey
FZHTWPLZNXRSGR-UHFFFAOYSA-N
Compound name
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-[(4-formyl-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

940.5032 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.51048 305.9
[M+Na]+ 963.49242 307.8
[M-H]- 939.49592 301.2
[M+NH4]+ 958.53702 305.8
[M+K]+ 979.46636 297.7
[M+H-H2O]+ 923.50046 300.0
[M+HCOO]- 985.50140 306.4
[M+CH3COO]- 999.51705 308.8
[M+Na-2H]- 961.47787 330.7
[M]+ 940.50265 309.0
[M]- 940.50375 309.0
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.