CID 499863

(5r,9r)-8-{[(6s,2r,7r)-6-hydroxy-4-(methoxymethyl)-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
C28H43NO7
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)COC)O
InChI
InChI=1S/C28H43NO7/c1-16(2)22-8-19-9-26(13-30)21-7-6-17(3)20(21)10-27(19,28(22,26)25(32)33)14-35-24-23(31)12-29(15-34-5)11-18(4)36-24/h8,13,16-21,23-24,31H,6-7,9-12,14-15H2,1-5H3,(H,32,33)/t17-,18-,19?,20-,21-,23+,24-,26?,27?,28+/m1/s1
InChIKey
ASXBQTOWGUFANG-GTPAEWBBSA-N
Compound name
(1R,4R,5R,8R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-4-(methoxymethyl)-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

505.30396 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.31124 220.8
[M+Na]+ 528.29318 223.6
[M-H]- 504.29668 225.8
[M+NH4]+ 523.33778 236.6
[M+K]+ 544.26712 221.2
[M+H-H2O]+ 488.30122 217.4
[M+HCOO]- 550.30216 224.7
[M+CH3COO]- 564.31781 240.4
[M+Na-2H]- 526.27863 214.2
[M]+ 505.30341 220.6
[M]- 505.30451 220.6
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.