CID 9849984

4594hh3gps

Structural Information

Molecular Formula
C31H36N2O6
SMILES
C[C@H](CC1=C(C=CC(=C1)OC)[C@H]2[C@@H]([C@H](C3=C2N=C(C=C3)NC(C)C)C4=CC5=C(C=C4)OCO5)C(=O)O)COC
InChI
InChI=1S/C31H36N2O6/c1-17(2)32-26-11-9-23-27(19-6-10-24-25(14-19)39-16-38-24)29(31(34)35)28(30(23)33-26)22-8-7-21(37-5)13-20(22)12-18(3)15-36-4/h6-11,13-14,17-18,27-29H,12,15-16H2,1-5H3,(H,32,33)(H,34,35)/t18-,27+,28+,29-/m1/s1
InChIKey
HWNXCQQEFQWPHX-XCQIGJQCSA-N
Compound name
(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-7-[4-methoxy-2-[(2R)-3-methoxy-2-methylpropyl]phenyl]-2-(propan-2-ylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.2573 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.26458 232.7
[M+Na]+ 555.24652 236.1
[M-H]- 531.25002 242.9
[M+NH4]+ 550.29112 238.2
[M+K]+ 571.22046 234.7
[M+H-H2O]+ 515.25456 224.5
[M+HCOO]- 577.25550 244.6
[M+CH3COO]- 591.27115 253.3
[M+Na-2H]- 553.23197 226.1
[M]+ 532.25675 239.0
[M]- 532.25785 239.0
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.