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

184
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 233.1
[M+Na]+ 555.34048 237.5
[M+NH4]+ 550.38508 235.2
[M+K]+ 571.31442 238.4
[M-H]- 531.34398 234.9
[M+Na-2H]- 553.32593 229.4
[M]+ 532.35071 233.7
[M]- 532.35181 233.7
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