CID 497756

Chembl296916

Structural Information

Molecular Formula
C35H49NO6
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
InChI
InChI=1S/C35H49NO6/c1-21(2)29-13-26-14-33(19-37)28-12-9-23(4)27(28)15-34(26,35(29,33)32(38)39)20-41-31-18-36(17-30(40-6)24(5)42-31)16-25-10-7-22(3)8-11-25/h7-8,10-11,13,19,21,23-24,26-28,30-31H,9,12,14-18,20H2,1-6H3,(H,38,39)/t23-,24-,26?,27-,28-,30+,31-,33?,34?,35?/m1/s1
InChIKey
LFIFVHYAMHCAFF-YXMUZGQVSA-N
Compound name
(4R,5R,8R)-9-formyl-2-[[(2R,6S,7R)-6-methoxy-7-methyl-4-[(4-methylphenyl)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

579.356 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.36328 241.9
[M+Na]+ 602.34522 244.5
[M-H]- 578.34872 250.9
[M+NH4]+ 597.38982 255.3
[M+K]+ 618.31916 241.0
[M+H-H2O]+ 562.35326 236.2
[M+HCOO]- 624.35420 246.0
[M+CH3COO]- 638.36985 256.1
[M+Na-2H]- 600.33067 232.1
[M]+ 579.35545 241.8
[M]- 579.35655 241.8
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.