CID 5160210

Dtxsid601107774

Structural Information

Molecular Formula
C35H54O14
SMILES
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)O)OC7C(C(C(C(O7)CO)O)O)O
InChI
InChI=1S/C35H54O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,17,19-24,26-31,36-38,40-44H,3-10,12-16H2,1-2H3
InChIKey
ZOETZSGSRHQMDI-UHFFFAOYSA-N
Compound name
3-[5,14-dihydroxy-10-(hydroxymethyl)-3-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.3514 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.358676 258.2
[M+Na]+ 721.340618 259.4
[M-H]- 697.344124 253.6
[M+NH4]+ 716.385223 258.2
[M+K]+ 737.314558 262.4
[M+H-H2O]+ 681.348660 249.5
[M+HCOO]- 743.349601 259.7
[M+CH3COO]- 757.365251 263.2
[M+Na-2H]- 719.326066 274.0
[M]+ 698.35085142 256.9
[M]- 698.35194858 256.9
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.