CID 484231

Schembl7419228

Structural Information

Molecular Formula
C34H43N5O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CCC[C@H]2C(=O)NC(C)(C)C)O)NC(=O)C3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C34H43N5O5/c1-21(2)28(37-30(41)25-18-17-23-14-9-10-15-24(23)35-25)32(43)36-26(20-22-12-7-6-8-13-22)29(40)33(44)39-19-11-16-27(39)31(42)38-34(3,4)5/h6-10,12-15,17-18,21,26-29,40H,11,16,19-20H2,1-5H3,(H,36,43)(H,37,41)(H,38,42)/t26-,27-,28-,29-/m0/s1
InChIKey
VUTOACAQGCQKMJ-DZUOILHNSA-N
Compound name
N-[(2S)-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

601.3264 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.33368 239.8
[M+Na]+ 624.31562 234.3
[M-H]- 600.31912 244.3
[M+NH4]+ 619.36022 238.9
[M+K]+ 640.28956 233.4
[M+H-H2O]+ 584.32366 229.8
[M+HCOO]- 646.32460 247.5
[M+CH3COO]- 660.34025 267.6
[M+Na-2H]- 622.30107 234.0
[M]+ 601.32585 236.6
[M]- 601.32695 236.6
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

patents stripe