CID 471338

Schembl7474575

Structural Information

Molecular Formula
C33H38N6O7
SMILES
C1C[C@H](N(C1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)C(=O)NCC4=CC=CC=N4
InChI
InChI=1S/C33H38N6O7/c34-28(40)19-26(38-33(45)46-21-23-12-5-2-6-13-23)30(42)37-25(18-22-10-3-1-4-11-22)29(41)32(44)39-17-9-15-27(39)31(43)36-20-24-14-7-8-16-35-24/h1-8,10-14,16,25-27,29,41H,9,15,17-21H2,(H2,34,40)(H,36,43)(H,37,42)(H,38,45)/t25-,26-,27-,29-/m0/s1
InChIKey
NZTISAIKKJUZBI-QFVIIZQESA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-[(2S)-2-(pyridin-2-ylmethylcarbamoyl)pyrrolidin-1-yl]butan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

630.2802 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.28748 237.4
[M+Na]+ 653.26942 229.7
[M-H]- 629.27292 243.6
[M+NH4]+ 648.31402 232.7
[M+K]+ 669.24336 229.9
[M+H-H2O]+ 613.27746 225.1
[M+HCOO]- 675.27840 249.6
[M+CH3COO]- 689.29405 270.3
[M+Na-2H]- 651.25487 231.8
[M]+ 630.27965 233.0
[M]- 630.28075 233.0
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