CID 11328310

459789-97-0

Structural Information

Molecular Formula
C28H46O4
SMILES
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C1=O)CC[C@@H]4[C@H](C)CCC(=O)OCC)C)C)O
InChI
InChI=1S/C28H46O4/c1-6-19-23-16-18(29)12-14-28(23,5)22-13-15-27(4)20(9-10-21(27)25(22)26(19)31)17(3)8-11-24(30)32-7-2/h17-23,25,29H,6-16H2,1-5H3/t17-,18-,19-,20-,21+,22+,23+,25+,27-,28-/m1/s1
InChIKey
PRZCLWHVOYRZJL-GAKWKJAJSA-N
Compound name
ethyl (4R)-4-[(3R,5S,6R,8S,9S,10S,13R,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

446.3396 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.346876 214.7
[M+Na]+ 469.328818 216.2
[M-H]- 445.332324 216.0
[M+NH4]+ 464.373423 231.8
[M+K]+ 485.302758 210.9
[M+H-H2O]+ 429.336860 209.0
[M+HCOO]- 491.337801 217.8
[M+CH3COO]- 505.353451 235.6
[M+Na-2H]- 467.314266 207.6
[M]+ 446.33905142 210.4
[M]- 446.34014858 210.4
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

patents stripe