CID 53463009

Hebevinoside iii

Structural Information

Molecular Formula
C43H70O13
SMILES
CC(CCC=C(C)C)C1C(CC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)OC5C(C(C(CO5)O)O)O)O)C)C)C)OC6C(C(C(C(O6)COC(=O)C)O)O)O
InChI
InChI=1S/C43H70O13/c1-21(2)11-10-12-22(3)31-28(54-39-36(51)34(49)33(48)29(55-39)20-52-23(4)44)18-43(9)37-26(45)17-25-24(41(37,7)15-16-42(31,43)8)13-14-30(40(25,5)6)56-38-35(50)32(47)27(46)19-53-38/h11,17,22,24,26-39,45-51H,10,12-16,18-20H2,1-9H3
InChIKey
ZSGIZQTTWRMUOQ-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-[[7-hydroxy-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

0
References

0
Patents

794.4816 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.48888 270.8
[M+Na]+ 817.47082 268.8
[M+NH4]+ 812.51542 269.6
[M+K]+ 833.44476 274.2
[M-H]- 793.47432 263.3
[M+Na-2H]- 815.45627 284.7
[M]+ 794.48105 268.1
[M]- 794.48215 268.1
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.