CID 501858

Phch2-o-co-asn-(2s,3s)-ahpba-tcp-nh-tbu

Structural Information

Molecular Formula
C37H51N5O7
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)C4CCCCC4
InChI
InChI=1S/C37H51N5O7/c1-37(2,3)41-34(46)30-20-27(26-17-11-6-12-18-26)22-42(30)35(47)32(44)28(19-24-13-7-4-8-14-24)39-33(45)29(21-31(38)43)40-36(48)49-23-25-15-9-5-10-16-25/h4-5,7-10,13-16,26-30,32,44H,6,11-12,17-23H2,1-3H3,(H2,38,43)(H,39,45)(H,40,48)(H,41,46)/t27-,28+,29+,30+,32+/m1/s1
InChIKey
OQXMLTOXQBEBSK-HVSNEVFASA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-cyclohexylpyrrolidin-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

0
References

0
Patents

677.37885 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.38613 250.9
[M+Na]+ 700.36807 240.3
[M-H]- 676.37157 256.6
[M+NH4]+ 695.41267 246.0
[M+K]+ 716.34201 241.7
[M+H-H2O]+ 660.37611 240.7
[M+HCOO]- 722.37705 257.4
[M+CH3COO]- 736.39270 281.4
[M+Na-2H]- 698.35352 241.6
[M]+ 677.37830 243.4
[M]- 677.37940 243.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.