CID 131751716

(3b,16a,20r)-3,16,20,22,25-pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside]

Structural Information

Molecular Formula
C42H70O16
SMILES
CC1(C(CCC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(CCC(C)(C)O)O)O)O)C)C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C
InChI
InChI=1S/C42H70O16/c1-37(2,53)14-13-25(45)42(8,54)34-21(44)15-39(5)24-11-9-19-20(41(24,7)26(46)16-40(34,39)6)10-12-27(38(19,3)4)58-36-33(52)31(50)29(48)23(57-36)18-55-35-32(51)30(49)28(47)22(17-43)56-35/h9,20-25,27-36,43-45,47-54H,10-18H2,1-8H3
InChIKey
RLSXWJUYUFUJLU-UHFFFAOYSA-N
Compound name
16-hydroxy-4,4,9,13,14-pentamethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

830.4664 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.47368 267.0
[M+Na]+ 853.45562 265.2
[M+NH4]+ 848.50022 265.9
[M+K]+ 869.42956 271.3
[M-H]- 829.45912 259.7
[M+Na-2H]- 851.44107 280.0
[M]+ 830.46585 264.4
[M]- 830.46695 264.4
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.