CID 73818216

Hebevinoside v

Structural Information

Molecular Formula
C46H74O14
SMILES
CC(CCC=C(C)C)C1C(CC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)OC5C(C(C(CO5)OC(=O)C)O)O)OC)C)C)C)OC6C(C(C(C(O6)COC(=O)C)O)O)O
InChI
InChI=1S/C46H74O14/c1-23(2)13-12-14-24(3)34-30(58-42-39(53)37(51)35(49)32(59-42)21-55-25(4)47)20-46(10)40-29(54-11)19-28-27(44(40,8)17-18-45(34,46)9)15-16-33(43(28,6)7)60-41-38(52)36(50)31(22-56-41)57-26(5)48/h13,19,24,27,29-42,49-53H,12,14-18,20-22H2,1-11H3
InChIKey
AMBFYXVSRGPNHQ-UHFFFAOYSA-N
Compound name
[6-[[3-(5-acetyloxy-3,4-dihydroxyoxan-2-yl)oxy-7-methoxy-4,4,9,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

850.5079 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.51518 281.0
[M+Na]+ 873.49712 279.2
[M+NH4]+ 868.54172 280.0
[M+K]+ 889.47106 284.2
[M-H]- 849.50062 274.0
[M+Na-2H]- 871.48257 296.0
[M]+ 850.50735 278.6
[M]- 850.50845 278.6
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.