CID 482272

(2r)-2-[(s)-[(8r,9s,10r,13s,14r,17s)-14,17-dihydroxy-10-methyl-1-oxo-7,8,9,11,12,13,15,16-octahydro-2h-cyclopenta[a]phenanthren-17-yl]-hydroxy-methyl]-4,5-dimethyl-2,3-dihydropyran-6-one

Structural Information

Molecular Formula
C26H34O6
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H]([C@@]2(CC[C@@]3([C@@H]2CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)CC=C5)C)O)O)O)C
InChI
InChI=1S/C26H34O6/c1-14-13-19(32-23(29)15(14)2)22(28)26(31)12-11-25(30)18-8-7-16-5-4-6-21(27)24(16,3)17(18)9-10-20(25)26/h4-5,7,17-20,22,28,30-31H,6,8-13H2,1-3H3/t17-,18+,19+,20-,22-,24-,25+,26-/m0/s1
InChIKey
YIXHUHILTGCOBA-WGBHETQASA-N
Compound name
(2R)-2-[(S)-[(8R,9S,10R,13S,14R,17S)-14,17-dihydroxy-10-methyl-1-oxo-7,8,9,11,12,13,15,16-octahydro-2H-cyclopenta[a]phenanthren-17-yl]-hydroxymethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.23553 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.24281 205.7
[M+Na]+ 465.22475 210.8
[M-H]- 441.22825 210.0
[M+NH4]+ 460.26935 222.0
[M+K]+ 481.19869 206.7
[M+H-H2O]+ 425.23279 199.4
[M+HCOO]- 487.23373 208.3
[M+CH3COO]- 501.24938 212.1
[M+Na-2H]- 463.21020 204.0
[M]+ 442.23498 200.7
[M]- 442.23608 200.7
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.