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 283.1
[M+Na]+ 873.49712 285.5
[M-H]- 849.50062 282.4
[M+NH4]+ 868.54172 284.3
[M+K]+ 889.47106 276.9
[M+H-H2O]+ 833.50516 272.5
[M+HCOO]- 895.50610 285.3
[M+CH3COO]- 909.52175 288.2
[M+Na-2H]- 871.48257 306.6
[M]+ 850.50735 292.2
[M]- 850.50845 292.2
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.