CID 3044214

56931-93-2

Structural Information

Molecular Formula
C26H38O5
SMILES
C[C@H]1C[C@@H]2[C@H](CC[C@]3(C2(CC[C@@H]3C4=CC(=O)OC4)O)C)[C@@]5([C@H]1C[C@H](CC5)OC(=O)C)C
InChI
InChI=1S/C26H38O5/c1-15-11-22-20(24(3)8-5-18(13-21(15)24)31-16(2)27)6-9-25(4)19(7-10-26(22,25)29)17-12-23(28)30-14-17/h12,15,18-22,29H,5-11,13-14H2,1-4H3/t15-,18-,19+,20-,21-,22+,24+,25+,26?/m0/s1
InChIKey
PJPFWSFGUWXFDK-QTDRMFERSA-N
Compound name
[(3S,5S,6S,8R,9S,10S,13R,17R)-14-hydroxy-6,10,13-trimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.2719 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.279176 205.4
[M+Na]+ 453.261118 209.6
[M-H]- 429.264624 211.7
[M+NH4]+ 448.305723 225.3
[M+K]+ 469.235058 205.3
[M+H-H2O]+ 413.269160 200.2
[M+HCOO]- 475.270101 210.4
[M+CH3COO]- 489.285751 212.5
[M+Na-2H]- 451.246566 200.9
[M]+ 430.27135142 200.8
[M]- 430.27244858 200.8
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.