CID 108352

55692-91-6

Structural Information

Molecular Formula
C42H66O13
SMILES
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)OC
InChI
InChI=1S/C42H66O13/c1-21-37(48-6)30(43)17-35(50-21)54-39-23(3)52-36(19-32(39)45)55-38-22(2)51-34(18-31(38)44)53-26-9-12-40(4)25(16-26)7-8-29-28(40)10-13-41(5)27(11-14-42(29,41)47)24-15-33(46)49-20-24/h15,21-23,25-32,34-39,43-45,47H,7-14,16-20H2,1-6H3
InChIKey
UGVQFIBOEVBLFO-UHFFFAOYSA-N
Compound name
3-[14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

778.4503 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.45758 282.4
[M+Na]+ 801.43952 283.1
[M-H]- 777.44302 278.1
[M+NH4]+ 796.48412 282.5
[M+K]+ 817.41346 285.7
[M+H-H2O]+ 761.44756 275.0
[M+HCOO]- 823.44850 283.5
[M+CH3COO]- 837.46415 286.4
[M+Na-2H]- 799.42497 299.9
[M]+ 778.44975 284.0
[M]- 778.45085 284.0
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

patents stripe