CID 497765

Chembl47518

Structural Information

Molecular Formula
C31H46FNO6
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)CC(=C)CF
InChI
InChI=1S/C31H46FNO6/c1-18(2)25-9-22-10-29(16-34)24-8-7-20(4)23(24)11-30(22,31(25,29)28(35)36)17-38-27-15-33(13-19(3)12-32)14-26(37-6)21(5)39-27/h9,16,18,20-24,26-27H,3,7-8,10-15,17H2,1-2,4-6H3,(H,35,36)/t20-,21-,22?,23-,24-,26+,27-,29?,30?,31?/m1/s1
InChIKey
JVDFERGBMPFHGC-LKPMZNESSA-N
Compound name
(4R,5R,8R)-2-[[(2R,6S,7R)-4-[2-(fluoromethyl)prop-2-enyl]-6-methoxy-7-methyl-1,4-oxazepan-2-yl]oxymethyl]-9-formyl-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

547.33093 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.33821 230.4
[M+Na]+ 570.32015 232.7
[M-H]- 546.32365 234.8
[M+NH4]+ 565.36475 245.1
[M+K]+ 586.29409 229.2
[M+H-H2O]+ 530.32819 226.0
[M+HCOO]- 592.32913 232.9
[M+CH3COO]- 606.34478 250.6
[M+Na-2H]- 568.30560 220.9
[M]+ 547.33038 229.0
[M]- 547.33148 229.0
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.