CID 53463124

Hebevinoside vi

Structural Information

Molecular Formula
C41H68O12
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)CO)O)O)O
InChI
InChI=1S/C41H68O12/c1-20(2)10-9-11-21(3)29-26(51-37-34(49)32(47)31(46)27(18-42)52-37)17-41(8)35-24(43)16-23-22(39(35,6)14-15-40(29,41)7)12-13-28(38(23,4)5)53-36-33(48)30(45)25(44)19-50-36/h10,16,21-22,24-37,42-49H,9,11-15,17-19H2,1-8H3
InChIKey
MPXQWAXHGMPSTR-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-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]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

752.47107 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.47835 264.0
[M+Na]+ 775.46029 261.8
[M+NH4]+ 770.50489 262.5
[M+K]+ 791.43423 267.4
[M-H]- 751.46379 256.1
[M+Na-2H]- 773.44574 276.7
[M]+ 752.47052 260.9
[M]- 752.47162 260.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.