CID 134816524

[(3s,5s,8s,9s,10s,11s,12s,13s,14r,17s)-17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-12-[(e)-2-methylbut-2-enoyl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-11-yl] benzoate

Structural Information

Molecular Formula
C33H44O8
SMILES
C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@]2([C@@]4([C@]1([C@H](CC4)C(=O)C)C)O)O)O)C)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C33H44O8/c1-6-19(2)28(36)41-27-25(40-29(37)21-10-8-7-9-11-21)26-30(4)15-13-23(35)18-22(30)12-16-32(26,38)33(39)17-14-24(20(3)34)31(27,33)5/h6-11,22-27,35,38-39H,12-18H2,1-5H3/b19-6+/t22-,23-,24+,25-,26+,27+,30-,31-,32-,33+/m0/s1
InChIKey
HDOCWDYHHJKCKS-ICICXNIXSA-N
Compound name
[(3S,5S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.3036 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.31088 235.0
[M+Na]+ 591.29282 236.3
[M-H]- 567.29632 236.6
[M+NH4]+ 586.33742 248.4
[M+K]+ 607.26676 233.3
[M+H-H2O]+ 551.30086 229.6
[M+HCOO]- 613.30180 233.6
[M+CH3COO]- 627.31745 249.9
[M+Na-2H]- 589.27827 229.8
[M]+ 568.30305 231.4
[M]- 568.30415 231.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.