CID 186002

J-104132

Structural Information

Molecular Formula
C31H33NO7
SMILES
CCCCC1=NC2=C(C=C1)[C@@H]([C@H]([C@@H]2C3=C(C=C(C=C3)OC)C[C@H](C)C(=O)O)C(=O)O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C31H33NO7/c1-4-5-6-20-8-10-23-26(18-7-12-24-25(15-18)39-16-38-24)28(31(35)36)27(29(23)32-20)22-11-9-21(37-3)14-19(22)13-17(2)30(33)34/h7-12,14-15,17,26-28H,4-6,13,16H2,1-3H3,(H,33,34)(H,35,36)/t17-,26-,27-,28+/m0/s1
InChIKey
IUHMIOAKWHUFKU-YINIXLNUSA-N
Compound name
(5S,6R,7R)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-[2-[(2S)-2-carboxypropyl]-4-methoxyphenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

40
Patents

531.2257 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.23298 229.0
[M+Na]+ 554.21492 239.7
[M+NH4]+ 549.25952 233.0
[M+K]+ 570.18886 239.0
[M-H]- 530.21842 234.4
[M+Na-2H]- 552.20037 229.1
[M]+ 531.22515 231.8
[M]- 531.22625 231.8
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

patents stripe