CID 78168910

Ns00093812

Structural Information

Molecular Formula
C35H54O13
SMILES
CC1C(C(C(C(O1)O)O)O)OCC2C(C(C(C(O2)OC3CCC4(C(C3)CCC5C4CCC6(C5(CCC6C7=CC(=O)OC7)O)C)C)O)O)O
InChI
InChI=1S/C35H54O13/c1-16-30(27(39)28(40)31(42)46-16)45-15-23-25(37)26(38)29(41)32(48-23)47-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(36)44-14-17/h12,16,18-23,25-32,37-43H,4-11,13-15H2,1-3H3
InChIKey
ZBNBSIKYLONGAI-UHFFFAOYSA-N
Compound name
3-[14-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[(4,5,6-trihydroxy-2-methyloxan-3-yl)oxymethyl]oxan-2-yl]oxy-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

0
Patents

682.35645 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.363726 257.9
[M+Na]+ 705.345668 259.3
[M-H]- 681.349174 253.2
[M+NH4]+ 700.390273 258.1
[M+K]+ 721.319608 262.9
[M+H-H2O]+ 665.353710 249.4
[M+HCOO]- 727.354651 259.6
[M+CH3COO]- 741.370301 263.1
[M+Na-2H]- 703.331116 274.2
[M]+ 682.35590142 257.7
[M]- 682.35699858 257.7
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.