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 233.2
[M+Na]+ 591.27762 236.2
[M-H]- 567.28112 229.2
[M+NH4]+ 586.32222 233.8
[M+K]+ 607.25156 237.3
[M+H-H2O]+ 551.28566 227.2
[M+HCOO]- 613.28660 235.8
[M+CH3COO]- 627.30225 239.9
[M+Na-2H]- 589.26307 248.2
[M]+ 568.28785 232.6
[M]- 568.28895 232.6
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