CID 468987

2-noa-asn-phe-psi [ch(oh)c(o)n]pro-nh-tbu

Structural Information

Molecular Formula
C36H45N5O7
SMILES
CC(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)COCC3=CC4=CC=CC=C4C=C3)O
InChI
InChI=1S/C36H45N5O7/c1-36(2,3)40-34(46)29-14-9-17-41(29)35(47)32(44)27(19-23-10-5-4-6-11-23)39-33(45)28(20-30(37)42)38-31(43)22-48-21-24-15-16-25-12-7-8-13-26(25)18-24/h4-8,10-13,15-16,18,27-29,32,44H,9,14,17,19-22H2,1-3H3,(H2,37,42)(H,38,43)(H,39,45)(H,40,46)/t27-,28-,29-,32-/m0/s1
InChIKey
MTCCYYMXYMNNGE-HHIOAARCSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[2-(naphthalen-2-ylmethoxy)acetyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

659.3319 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.33918 249.2
[M+Na]+ 682.32112 241.4
[M-H]- 658.32462 253.7
[M+NH4]+ 677.36572 246.3
[M+K]+ 698.29506 242.5
[M+H-H2O]+ 642.32916 239.3
[M+HCOO]- 704.33010 258.3
[M+CH3COO]- 718.34575 279.5
[M+Na-2H]- 680.30657 243.3
[M]+ 659.33135 246.5
[M]- 659.33245 246.5
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.