CID 59290

102280-99-9

Structural Information

Molecular Formula
C29H44O11
SMILES
CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4C[C@H]([C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)CO)O)O)O
InChI
InChI=1S/C29H44O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,14,16-20,22-25,30-31,33-37H,3-8,10-13H2,1-2H3/t14?,16-,17+,18?,19?,20+,22+,23?,24?,25+,26-,27-,28-,29-/m0/s1
InChIKey
KYNXIMRHBXPXLL-IXMYJFJASA-N
Compound name
3-[(3S,5S,10R,12R,13S,14S,17R)-5,12,14-trihydroxy-10-(hydroxymethyl)-13-methyl-3-[(2S,5S)-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

0
Patents

568.2884 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.29568 221.9
[M+Na]+ 591.27762 223.2
[M+NH4]+ 586.32222 229.7
[M+K]+ 607.25156 220.0
[M-H]- 567.28112 223.2
[M+Na-2H]- 589.26307 219.2
[M]+ 568.28785 222.3
[M]- 568.28895 222.3
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.