CID 471416

Z-asn-(2s,3s)-achba-pro-n-t-but

Structural Information

Molecular Formula
C31H47N5O7
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C31H47N5O7/c1-31(2,3)35-28(40)24-15-10-16-36(24)29(41)26(38)22(17-20-11-6-4-7-12-20)33-27(39)23(18-25(32)37)34-30(42)43-19-21-13-8-5-9-14-21/h5,8-9,13-14,20,22-24,26,38H,4,6-7,10-12,15-19H2,1-3H3,(H2,32,37)(H,33,39)(H,34,42)(H,35,40)/t22-,23-,24-,26-/m0/s1
InChIKey
ZNXMZALYEKSYQN-IGRGDXOOSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-1-cyclohexyl-3-hydroxy-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

601.34753 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.35481 236.3
[M+Na]+ 624.33675 226.8
[M-H]- 600.34025 239.2
[M+NH4]+ 619.38135 235.0
[M+K]+ 640.31069 228.6
[M+H-H2O]+ 584.34479 227.0
[M+HCOO]- 646.34573 243.7
[M+CH3COO]- 660.36138 267.0
[M+Na-2H]- 622.32220 227.2
[M]+ 601.34698 228.8
[M]- 601.34808 228.8
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.