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]+ 533.264576 232.7
[M+Na]+ 555.246518 236.1
[M-H]- 531.250024 242.9
[M+NH4]+ 550.291123 238.2
[M+K]+ 571.220458 234.7
[M+H-H2O]+ 515.254560 224.5
[M+HCOO]- 577.255501 244.6
[M+CH3COO]- 591.271151 253.3
[M+Na-2H]- 553.231966 226.1
[M]+ 532.25675142 239.0
[M]- 532.25784858 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.