CID 497187

Chembl328714

Structural Information

Molecular Formula
C32H43NO3S
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)CS[C@@H]5C[C@@H](N(C5)CC6=CC=CC=C6)C
InChI
InChI=1S/C32H43NO3S/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
PRXZRYUYEYEGGN-WAMWULEHSA-N
Compound name
(4R,5R,8R)-2-[[(3R,5S)-1-benzyl-5-methylpyrrolidin-3-yl]sulfanylmethyl]-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

521.2964 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.30368 229.0
[M+Na]+ 544.28562 233.6
[M-H]- 520.28912 236.8
[M+NH4]+ 539.33022 249.7
[M+K]+ 560.25956 227.6
[M+H-H2O]+ 504.29366 225.8
[M+HCOO]- 566.29460 233.3
[M+CH3COO]- 580.31025 235.3
[M+Na-2H]- 542.27107 218.8
[M]+ 521.29585 232.2
[M]- 521.29695 232.2
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.