CID 3039237

42716-82-5

Structural Information

Molecular Formula
C29H45NO5
SMILES
CCN(CC)CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)C
InChI
InChI=1S/C29H45NO5/c1-5-30(6-2)17-26(32)35-21-9-12-27(3)20(16-21)7-8-24-23(27)10-13-28(4)22(11-14-29(24,28)33)19-15-25(31)34-18-19/h15,20-24,33H,5-14,16-18H2,1-4H3/t20-,21+,22-,23+,24-,27+,28-,29+/m1/s1
InChIKey
IVHDZYUAMFBHFJ-CZKHRBRPSA-N
Compound name
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-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] 2-(diethylamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.32977 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.33705 219.3
[M+Na]+ 510.31899 220.4
[M-H]- 486.32249 225.6
[M+NH4]+ 505.36359 236.6
[M+K]+ 526.29293 217.2
[M+H-H2O]+ 470.32703 213.3
[M+HCOO]- 532.32797 224.7
[M+CH3COO]- 546.34362 242.9
[M+Na-2H]- 508.30444 214.2
[M]+ 487.32922 215.7
[M]- 487.33032 215.7
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.