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]+ 447.34688 214.7
[M+Na]+ 469.32882 216.2
[M-H]- 445.33232 216.0
[M+NH4]+ 464.37342 231.8
[M+K]+ 485.30276 210.9
[M+H-H2O]+ 429.33686 209.0
[M+HCOO]- 491.33780 217.8
[M+CH3COO]- 505.35345 235.6
[M+Na-2H]- 467.31427 207.6
[M]+ 446.33905 210.4
[M]- 446.34015 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