CID 9915028

Abt-546

Structural Information

Molecular Formula
C30H48N2O6
SMILES
CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)CCC)C(=O)O)C2=CC3=C(C(=C2)OC)OCO3
InChI
InChI=1S/C30H48N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35)/t22-,23+,27-/m1/s1
InChIKey
OAEWNSKRLBVVBV-QSEAXJEQSA-N
Compound name
(2S,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

295
Patents

532.35126 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.35854 239.1
[M+Na]+ 555.34048 239.4
[M-H]- 531.34398 244.9
[M+NH4]+ 550.38508 244.9
[M+K]+ 571.31442 239.1
[M+H-H2O]+ 515.34852 232.3
[M+HCOO]- 577.34946 249.5
[M+CH3COO]- 591.36511 255.2
[M+Na-2H]- 553.32593 231.4
[M]+ 532.35071 247.4
[M]- 532.35181 247.4
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.