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 266.3
[M+Na]+ 775.46029 269.5
[M-H]- 751.46379 263.1
[M+NH4]+ 770.50489 267.2
[M+K]+ 791.43423 264.0
[M+H-H2O]+ 735.46833 256.2
[M+HCOO]- 797.46927 268.6
[M+CH3COO]- 811.48492 271.9
[M+Na-2H]- 773.44574 288.9
[M]+ 752.47052 272.3
[M]- 752.47162 272.3
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.