CID 497755

Chembl432303

Structural Information

Molecular Formula
C35H46F3NO6
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5CN(C[C@@H]([C@H](O5)C)OC)CC6=CC=C(C=C6)C(F)(F)F
InChI
InChI=1S/C35H46F3NO6/c1-20(2)28-12-25-13-32(18-40)27-11-6-21(3)26(27)14-33(25,34(28,32)31(41)42)19-44-30-17-39(16-29(43-5)22(4)45-30)15-23-7-9-24(10-8-23)35(36,37)38/h7-10,12,18,20-22,25-27,29-30H,6,11,13-17,19H2,1-5H3,(H,41,42)/t21-,22-,25?,26-,27-,29+,30-,32?,33?,34?/m1/s1
InChIKey
HODYPZAENXSCMC-MSEKVUAASA-N
Compound name
(4R,5R,8R)-9-formyl-2-[[(2R,6S,7R)-6-methoxy-7-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-oxazepan-2-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

633.3277 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.33498 247.1
[M+Na]+ 656.31692 250.4
[M-H]- 632.32042 252.7
[M+NH4]+ 651.36152 258.7
[M+K]+ 672.29086 247.0
[M+H-H2O]+ 616.32496 240.4
[M+HCOO]- 678.32590 247.2
[M+CH3COO]- 692.34155 262.8
[M+Na-2H]- 654.30237 238.2
[M]+ 633.32715 244.2
[M]- 633.32825 244.2
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.