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]+ 431.27918 205.4
[M+Na]+ 453.26112 209.6
[M-H]- 429.26462 211.7
[M+NH4]+ 448.30572 225.3
[M+K]+ 469.23506 205.3
[M+H-H2O]+ 413.26916 200.2
[M+HCOO]- 475.27010 210.4
[M+CH3COO]- 489.28575 212.5
[M+Na-2H]- 451.24657 200.9
[M]+ 430.27135 200.8
[M]- 430.27245 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.