CID 501046

Chembl322603

Structural Information

Molecular Formula
C33H46N2O3
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)(CCCC5=CC=CC=C5)O
InChI
InChI=1S/C33H46N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,14-15,28-31,38H,3,8-10,13,16-25H2,(H,36,37)/t29-,30+,31+/m0/s1
InChIKey
WUHUVZJYMLYIBB-OJDZSJEKSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

518.3508 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.35808 230.6
[M+Na]+ 541.34002 226.0
[M-H]- 517.34352 236.8
[M+NH4]+ 536.38462 233.5
[M+K]+ 557.31396 219.3
[M+H-H2O]+ 501.34806 217.1
[M+HCOO]- 563.34900 234.3
[M+CH3COO]- 577.36465 231.9
[M+Na-2H]- 539.32547 220.8
[M]+ 518.35025 218.3
[M]- 518.35135 218.3
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.