CID 474950

Z-asn-(2s,3s)ahpa-pro-nhc(ch3)2ch2nhboc

Structural Information

Molecular Formula
C36H50N6O8
SMILES
CC(C)(C)C(=O)NCC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[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/C36H50N6O8/c1-35(2,3)33(48)38-22-36(4,5)41-31(46)27-17-12-18-42(27)32(47)29(44)25(19-23-13-8-6-9-14-23)39-30(45)26(20-28(37)43)40-34(49)50-21-24-15-10-7-11-16-24/h6-11,13-16,25-27,29,44H,12,17-22H2,1-5H3,(H2,37,43)(H,38,48)(H,39,45)(H,40,49)(H,41,46)/t25-,26-,27-,29-/m0/s1
InChIKey
UTWHCYVZCSMMNU-QFVIIZQESA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-[[1-(2,2-dimethylpropanoylamino)-2-methylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-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

694.369 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.37628 248.7
[M+Na]+ 717.35822 251.9
[M-H]- 693.36172 251.3
[M+NH4]+ 712.40282 251.9
[M+K]+ 733.33216 246.5
[M+H-H2O]+ 677.36626 225.9
[M+HCOO]- 739.36720 253.0
[M+CH3COO]- 753.38285 286.6
[M+Na-2H]- 715.34367 275.8
[M]+ 694.36845 282.5
[M]- 694.36955 282.5
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

No patent data available for this compound.