CID 53462729

Hebevinoside i

Structural Information

Molecular Formula
C44H72O13
SMILES
CC(CCC=C(C)C)C1C(CC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)OC5C(C(C(CO5)O)O)O)OC)C)C)C)OC6C(C(C(C(O6)COC(=O)C)O)O)O
InChI
InChI=1S/C44H72O13/c1-22(2)12-11-13-23(3)32-29(55-40-37(51)35(49)34(48)30(56-40)21-53-24(4)45)19-44(9)38-28(52-10)18-26-25(42(38,7)16-17-43(32,44)8)14-15-31(41(26,5)6)57-39-36(50)33(47)27(46)20-54-39/h12,18,23,25,27-40,46-51H,11,13-17,19-21H2,1-10H3
InChIKey
PEVRNEDRRNBORS-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-[[7-methoxy-4,4,9,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

0
Patents

808.4973 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.50458 276.5
[M+Na]+ 831.48652 279.4
[M-H]- 807.49002 274.7
[M+NH4]+ 826.53112 277.6
[M+K]+ 847.46046 271.9
[M+H-H2O]+ 791.49456 266.2
[M+HCOO]- 853.49550 278.8
[M+CH3COO]- 867.51115 281.9
[M+Na-2H]- 829.47197 299.6
[M]+ 808.49675 284.2
[M]- 808.49785 284.2
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.