CID 10127315

610787-07-0

Structural Information

Molecular Formula
C24H43N3O4
SMILES
CC(C)[C@@H](/C=C(\C)/C(=O)O)N(C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H]1CCCCN1C(C)C
InChI
InChI=1S/C24H43N3O4/c1-15(2)19(14-17(5)23(30)31)26(9)22(29)20(24(6,7)8)25-21(28)18-12-10-11-13-27(18)16(3)4/h14-16,18-20H,10-13H2,1-9H3,(H,25,28)(H,30,31)/b17-14+/t18-,19-,20-/m1/s1
InChIKey
FWYMMXUDTATKLG-PGLMLKKXSA-N
Compound name
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

68
Patents

437.32535 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.33263 204.7
[M+Na]+ 460.31457 205.3
[M+NH4]+ 455.35917 225.4
[M+K]+ 476.28851 206.6
[M-H]- 436.31807 200.9
[M+Na-2H]- 458.30002 201.1
[M]+ 437.32480 202.7
[M]- 437.32590 202.7
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