CID 451722

Bzocasnphe(chohch2)proilenhibu

Structural Information

Molecular Formula
C37H54N6O7
SMILES
CCC(C)[C@@H](C(=O)NCC(C)C)NC(=O)[C@@H]1CCCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C37H54N6O7/c1-5-25(4)33(36(48)39-21-24(2)3)42-35(47)30-17-12-18-43(30)22-31(44)28(19-26-13-8-6-9-14-26)40-34(46)29(20-32(38)45)41-37(49)50-23-27-15-10-7-11-16-27/h6-11,13-16,24-25,28-31,33,44H,5,12,17-23H2,1-4H3,(H2,38,45)(H,39,48)(H,40,46)(H,41,49)(H,42,47)/t25?,28-,29-,30-,31+,33-/m0/s1
InChIKey
HBUSMWQNIFQTTL-VVGPYJCKSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

694.4054 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.41268 260.7
[M+Na]+ 717.39462 263.0
[M-H]- 693.39812 263.7
[M+NH4]+ 712.43922 264.0
[M+K]+ 733.36856 258.8
[M+H-H2O]+ 677.40266 252.1
[M+HCOO]- 739.40360 264.8
[M+CH3COO]- 753.41925 289.8
[M+Na-2H]- 715.38007 289.3
[M]+ 694.40485 299.4
[M]- 694.40595 299.4
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

No patent data available for this compound.