CID 499865

Chembl317133

Structural Information

Molecular Formula
C29H42F3NO6
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4CC2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H](CN(C[C@H](O5)C)CCC(F)(F)F)O
InChI
InChI=1S/C29H42F3NO6/c1-16(2)22-9-19-10-26(14-34)21-6-5-17(3)20(21)11-27(19,29(22,26)25(36)37)15-38-24-23(35)13-33(12-18(4)39-24)8-7-28(30,31)32/h9,14,16-21,23-24,35H,5-8,10-13,15H2,1-4H3,(H,36,37)/t17-,18-,19?,20-,21-,23+,24-,26?,27?,29+/m1/s1
InChIKey
ISJDLOTYIAYVNO-GRCBFMFLSA-N
Compound name
(1R,4R,5R,8R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-2-methyl-4-(3,3,3-trifluoropropyl)-1,4-oxazepan-7-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

557.29645 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.30373 227.4
[M+Na]+ 580.28567 230.8
[M-H]- 556.28917 228.9
[M+NH4]+ 575.33027 241.5
[M+K]+ 596.25961 227.3
[M+H-H2O]+ 540.29371 222.7
[M+HCOO]- 602.29465 226.8
[M+CH3COO]- 616.31030 247.8
[M+Na-2H]- 578.27112 220.7
[M]+ 557.29590 223.0
[M]- 557.29700 223.0
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

No patent data available for this compound.