CID 71542153

Iz2grm2yzb

Structural Information

Molecular Formula
C28H31FN2O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2C4=CC(=CN=C4)F)CCC5=C3C=CC(=C5)C(=O)N(C)CCC(=O)O
InChI
InChI=1S/C28H31FN2O3/c1-28-11-9-22-21-5-4-18(27(34)31(2)12-10-26(32)33)13-17(21)3-6-23(22)25(28)8-7-24(28)19-14-20(29)16-30-15-19/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,32,33)/t22-,23-,25+,28-/m1/s1
InChIKey
JFRWOHRGXFCADF-XVTSZCMISA-N
Compound name
3-[[(8S,9S,13S,14S)-17-(5-fluoropyridin-3-yl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carbonyl]-methylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

9
Patents

462.23187 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.23915 213.7
[M+Na]+ 485.22109 223.5
[M+NH4]+ 480.26569 221.7
[M+K]+ 501.19503 216.1
[M-H]- 461.22459 216.5
[M+Na-2H]- 483.20654 216.5
[M]+ 462.23132 215.7
[M]- 462.23242 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

literature stripe

Patent stripe

patents stripe