CID 85194431

Pisumsaponin i

Structural Information

Molecular Formula
C51H80O21
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC(=O)CC(=O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C51H80O21/c1-22-32(57)34(59)38(63)43(66-22)71-40-35(60)33(58)25(20-52)67-44(40)72-41-37(62)36(61)39(42(64)65)70-45(41)69-28-12-13-48(5)26(49(28,6)21-53)11-14-51(8)27(48)10-9-23-24-18-46(2,3)19-29(68-31(56)17-30(54)55)47(24,4)15-16-50(23,51)7/h9,22,24-29,32-41,43-45,52-53,57-63H,10-21H2,1-8H3,(H,54,55)(H,64,65)
InChIKey
UZZVCPOZXWRBFO-UHFFFAOYSA-N
Compound name
6-[[9-(2-carboxyacetyl)oxy-4-(hydroxymethyl)-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]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1028.5192 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.5265 320.7
[M+Na]+ 1051.5084 321.4
[M-H]- 1027.5119 317.7
[M+NH4]+ 1046.5530 320.5
[M+K]+ 1067.4824 311.0
[M+H-H2O]+ 1011.5165 314.2
[M+HCOO]- 1073.5174 320.7
[M+CH3COO]- 1087.5331 322.7
[M+Na-2H]- 1049.4939 346.0
[M]+ 1028.5187 324.1
[M]- 1028.5197 324.1
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.