CID 52931500

3-oxo-18-acetoxywitha-1,4,24-trienolide

Structural Information

Molecular Formula
C29H38O5
SMILES
CC1=C(C(=O)OC(C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)OC(=O)C)C
InChI
InChI=1S/C29H38O5/c1-16-14-26(33-27(32)17(16)2)18(3)23-8-9-25-22-7-6-20-15-21(31)10-12-28(20,5)24(22)11-13-29(23,25)34-19(4)30/h10,12,15,18,22-26H,6-9,11,13-14H2,1-5H3/t18-,22+,23+,24-,25-,26?,28-,29-/m0/s1
InChIKey
BBBNKLKUMVVLJN-XREBIDTMSA-N
Compound name
[(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.2719 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.27918 213.8
[M+Na]+ 489.26112 217.6
[M-H]- 465.26462 221.1
[M+NH4]+ 484.30572 228.9
[M+K]+ 505.23506 214.0
[M+H-H2O]+ 449.26916 206.0
[M+HCOO]- 511.27010 218.9
[M+CH3COO]- 525.28575 240.2
[M+Na-2H]- 487.24657 208.6
[M]+ 466.27135 210.8
[M]- 466.27245 210.8
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.