CID 131751715

(3b,16a,20r)-3,16,20,22,25-pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside]

Structural Information

Molecular Formula
C48H80O20
SMILES
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4C(=CCC5C4(C(=O)CC6(C5(CC(C6C(C)(C(CCC(C)(C)O)O)O)O)C)C)C)C3(C)C)COC7C(C(C(C(O7)CO)O)O)O)O)O)O
InChI
InChI=1S/C48H80O20/c1-20-30(53)32(55)36(59)41(64-20)68-38-25(19-63-40-35(58)33(56)31(54)24(18-49)65-40)66-42(37(60)34(38)57)67-29-13-11-22-21(44(29,4)5)10-12-26-45(6)16-23(50)39(46(45,7)17-28(52)47(22,26)8)48(9,62)27(51)14-15-43(2,3)61/h10,20,22-27,29-42,49-51,53-62H,11-19H2,1-9H3
InChIKey
SDJJKTYFMLJFRO-UHFFFAOYSA-N
Compound name
3-[3,4-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-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

976.5243 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.53158 300.2
[M+Na]+ 999.51352 303.2
[M-H]- 975.51702 298.1
[M+NH4]+ 994.55812 301.1
[M+K]+ 1015.4875 297.9
[M+H-H2O]+ 959.52156 294.3
[M+HCOO]- 1021.5225 301.7
[M+CH3COO]- 1035.5382 304.2
[M+Na-2H]- 997.49897 324.4
[M]+ 976.52375 301.4
[M]- 976.52485 301.4
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.