CID 474951

Z-asn-(2s,3s)ahpa-pro-nhc(ch3)2ch2nh2

Structural Information

Molecular Formula
C31H42N6O7
SMILES
CC(C)(CN)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/C31H42N6O7/c1-31(2,19-32)36-28(41)24-14-9-15-37(24)29(42)26(39)22(16-20-10-5-3-6-11-20)34-27(40)23(17-25(33)38)35-30(43)44-18-21-12-7-4-8-13-21/h3-8,10-13,22-24,26,39H,9,14-19,32H2,1-2H3,(H2,33,38)(H,34,40)(H,35,43)(H,36,41)/t22-,23-,24-,26-/m0/s1
InChIKey
PSFUPGBFMZUOGA-IGRGDXOOSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-[(1-amino-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

610.3115 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.31878 237.0
[M+Na]+ 633.30072 229.1
[M-H]- 609.30422 240.9
[M+NH4]+ 628.34532 234.8
[M+K]+ 649.27466 231.0
[M+H-H2O]+ 593.30876 226.7
[M+HCOO]- 655.30970 249.0
[M+CH3COO]- 669.32535 271.4
[M+Na-2H]- 631.28617 264.5
[M]+ 610.31095 231.9
[M]- 610.31205 231.9
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.