CID 444425

Tl-3-093

Structural Information

Molecular Formula
C25H33N3O5
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)CO)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21-,22-/m0/s1
InChIKey
QLOIOASGERKBSU-NYVOZVTQSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

455.24203 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.24931 213.3
[M+Na]+ 478.23125 210.3
[M-H]- 454.23475 216.4
[M+NH4]+ 473.27585 218.7
[M+K]+ 494.20519 209.5
[M+H-H2O]+ 438.23929 203.2
[M+HCOO]- 500.24023 230.1
[M+CH3COO]- 514.25588 239.5
[M+Na-2H]- 476.21670 208.6
[M]+ 455.24148 212.5
[M]- 455.24258 212.5
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