CID 497184

Chembl328723

Structural Information

Molecular Formula
C32H43NO4
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=CC=CC=C6)C
InChI
InChI=1S/C32H43NO4/c1-20(2)28-13-24-14-30(18-34)27-11-10-21(3)26(27)15-31(24,32(28,30)29(35)36)19-37-25-12-22(4)33(17-25)16-23-8-6-5-7-9-23/h5-9,13,18,20-22,24-27H,10-12,14-17,19H2,1-4H3,(H,35,36)/t21-,22+,24?,25-,26-,27-,30?,31?,32?/m1/s1
InChIKey
ROBAXPRNYAYVIZ-WAMWULEHSA-N
Compound name
(4R,5R,8R)-2-[[(3R,5S)-1-benzyl-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

505.3192 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.32648 226.2
[M+Na]+ 528.30842 229.8
[M-H]- 504.31192 234.2
[M+NH4]+ 523.35302 246.3
[M+K]+ 544.28236 223.4
[M+H-H2O]+ 488.31646 221.0
[M+HCOO]- 550.31740 234.5
[M+CH3COO]- 564.33305 232.5
[M+Na-2H]- 526.29387 215.8
[M]+ 505.31865 226.7
[M]- 505.31975 226.7
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.