CID 131751588

138995-51-4

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)CO)OC(=O)C)O)O
InChI
InChI=1S/C43H70O13/c1-21(2)11-10-12-22(3)31-28(54-39-35(51)33(49)36(53-23(4)45)29(19-44)55-39)18-43(9)37-26(46)17-25-24(41(37,7)15-16-42(31,43)8)13-14-30(40(25,5)6)56-38-34(50)32(48)27(47)20-52-38/h11,17,22,24,26-39,44,46-51H,10,12-16,18-20H2,1-9H3
InChIKey
TZFLXDBCBUACKU-UHFFFAOYSA-N
Compound name
[4,5-dihydroxy-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]oxan-3-yl] 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 273.4
[M+Na]+ 817.47082 276.1
[M-H]- 793.47432 271.4
[M+NH4]+ 812.51542 274.4
[M+K]+ 833.44476 269.5
[M+H-H2O]+ 777.47886 263.0
[M+HCOO]- 839.47980 275.6
[M+CH3COO]- 853.49545 278.8
[M+Na-2H]- 815.45627 296.4
[M]+ 794.48105 280.9
[M]- 794.48215 280.9
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.