CID 57859782

80163-83-3

Structural Information

Molecular Formula
C28H39FO7
SMILES
CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)C)OC(=O)CC
InChI
InChI=1S/C28H39FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h13,16,19-21,31H,6-12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1
InChIKey
AGBWCRIMOWZLGL-XYWKZLDCSA-N
Compound name
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

506.26797 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.27525 216.9
[M+Na]+ 529.25719 221.6
[M-H]- 505.26069 217.7
[M+NH4]+ 524.30179 235.1
[M+K]+ 545.23113 218.2
[M+H-H2O]+ 489.26523 212.1
[M+HCOO]- 551.26617 220.2
[M+CH3COO]- 565.28182 242.5
[M+Na-2H]- 527.24264 214.0
[M]+ 506.26742 217.0
[M]- 506.26852 217.0
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