CID 499873

Chembl327995

Structural Information

Molecular Formula
C33H45NO7
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)C6=CC=C(C=C6)OC)O
InChI
InChI=1S/C33H45NO7/c1-19(2)27-12-22-13-31(17-35)26-11-6-20(3)25(26)14-32(22,33(27,31)30(37)38)18-40-29-28(36)16-34(15-21(4)41-29)23-7-9-24(39-5)10-8-23/h7-10,12,17,19-22,25-26,28-29,36H,6,11,13-16,18H2,1-5H3,(H,37,38)/t20-,21-,22?,25-,26-,28+,29-,31?,32?,33+/m1/s1
InChIKey
ZMBMHJCPMPJGIS-OOJMFANKSA-N
Compound name
(1R,4R,5R,8R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-4-(4-methoxyphenyl)-2-methyl-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

567.3196 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.32688 236.7
[M+Na]+ 590.30882 239.4
[M-H]- 566.31232 244.9
[M+NH4]+ 585.35342 249.9
[M+K]+ 606.28276 236.8
[M+H-H2O]+ 550.31686 231.7
[M+HCOO]- 612.31780 240.2
[M+CH3COO]- 626.33345 241.2
[M+Na-2H]- 588.29427 228.2
[M]+ 567.31905 236.1
[M]- 567.32015 236.1
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.