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]+ 443.242806 205.7
[M+Na]+ 465.224748 210.8
[M-H]- 441.228254 210.0
[M+NH4]+ 460.269353 222.0
[M+K]+ 481.198688 206.7
[M+H-H2O]+ 425.232790 199.4
[M+HCOO]- 487.233731 208.3
[M+CH3COO]- 501.249381 212.1
[M+Na-2H]- 463.210196 204.0
[M]+ 442.23498142 200.7
[M]- 442.23607858 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.