CID 209734

Opposide

Structural Information

Molecular Formula
C29H44O11
SMILES
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)C5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C)O)O)O)O
InChI
InChI=1S/C29H44O11/c1-13-22(33)23(34)24(35)25(39-13)40-15-9-19(31)27(3)21-17(4-6-28(27,36)10-15)29(37)7-5-16(14-8-20(32)38-12-14)26(29,2)11-18(21)30/h8,13,15-19,21-25,30-31,33-37H,4-7,9-12H2,1-3H3/t13-,15-,16+,17+,18+,19+,21+,22+,23+,24+,25-,26+,27+,28-,29?/m0/s1
InChIKey
CDFSOKHNACTNPU-GHUQRRHWSA-N
Compound name
3-[(1R,3S,5S,8R,9S,10S,11R,13R,17R)-1,5,11,14-tetrahydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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

651
Patents

568.2884 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.29568 221.1
[M+Na]+ 591.27762 222.7
[M+NH4]+ 586.32222 228.9
[M+K]+ 607.25156 232.9
[M-H]- 567.28112 222.4
[M+Na-2H]- 589.26307 236.5
[M]+ 568.28785 221.5
[M]- 568.28895 221.5
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