CID 497186

Chembl328745

Structural Information

Molecular Formula
C33H43NO6
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]5C[C@@H](N(C5)CC6=CC7=C(C=C6)OCO7)C
InChI
InChI=1S/C33H43NO6/c1-19(2)27-11-23-12-31(16-35)26-7-5-20(3)25(26)13-32(23,33(27,31)30(36)37)17-38-24-9-21(4)34(15-24)14-22-6-8-28-29(10-22)40-18-39-28/h6,8,10-11,16,19-21,23-26H,5,7,9,12-15,17-18H2,1-4H3,(H,36,37)/t20-,21+,23?,24-,25-,26-,31?,32?,33?/m1/s1
InChIKey
PDWZXKVHWRCIRV-QNYIIZHJSA-N
Compound name
(4R,5R,8R)-2-[[(3R,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-3-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

549.309 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.31628 227.2
[M+Na]+ 572.29822 230.9
[M-H]- 548.30172 237.7
[M+NH4]+ 567.34282 245.4
[M+K]+ 588.27216 227.8
[M+H-H2O]+ 532.30626 226.1
[M+HCOO]- 594.30720 232.8
[M+CH3COO]- 608.32285 233.7
[M+Na-2H]- 570.28367 216.3
[M]+ 549.30845 230.9
[M]- 549.30955 230.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.