CID 499871

(5r,9r)-8-{[(6s,2r,7r)-4-(chlorophenylmethyl)-6-hydroxy-2-methyl(1,4-oxazaperhydroepin-7-yloxy)]methyl}-1-formyl-5-methyl-10-(methylethyl)tetracyclo[7.4.0.0<2,6>.0<8,12>]tridec-10-ene-9-carboxylic acid

Structural Information

Molecular Formula
C33H44ClNO6
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)C(C6=CC=CC=C6)Cl)O
InChI
InChI=1S/C33H44ClNO6/c1-19(2)26-12-23-13-31(17-36)25-11-10-20(3)24(25)14-32(23,33(26,31)30(38)39)18-40-29-27(37)16-35(15-21(4)41-29)28(34)22-8-6-5-7-9-22/h5-9,12,17,19-21,23-25,27-29,37H,10-11,13-16,18H2,1-4H3,(H,38,39)/t20-,21-,23?,24-,25-,27+,28?,29-,31?,32?,33+/m1/s1
InChIKey
KEOSOWLSSQBWDH-AFTQNDRWSA-N
Compound name
(1R,4R,5R,8R)-2-[[(2R,6S,7R)-4-[chloro(phenyl)methyl]-6-hydroxy-2-methyl-1,4-oxazepan-7-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

585.2857 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.29298 240.2
[M+Na]+ 608.27492 243.9
[M-H]- 584.27842 248.1
[M+NH4]+ 603.31952 253.7
[M+K]+ 624.24886 239.6
[M+H-H2O]+ 568.28296 235.1
[M+HCOO]- 630.28390 239.1
[M+CH3COO]- 644.29955 244.5
[M+Na-2H]- 606.26037 230.6
[M]+ 585.28515 239.5
[M]- 585.28625 239.5
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.