CID 470593

(2s)-n-(3-{(2s)-2-[n-(tert-butyl)carbamoyl]pyrrolidinyl}(1s,2s)-2-hydroxy-3-oxo-1-benzylpropyl)-3-carbamoyl-2-[(fluoren-9-ylmethoxy)carbonylamino]propanamide

Structural Information

Molecular Formula
C38H45N5O7
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)OCC3C4=CC=CC=C4C5=CC=CC=C35)O
InChI
InChI=1S/C38H45N5O7/c1-38(2,3)42-35(47)31-18-11-19-43(31)36(48)33(45)29(20-23-12-5-4-6-13-23)40-34(46)30(21-32(39)44)41-37(49)50-22-28-26-16-9-7-14-24(26)25-15-8-10-17-27(25)28/h4-10,12-17,28-31,33,45H,11,18-22H2,1-3H3,(H2,39,44)(H,40,46)(H,41,49)(H,42,47)/t29-,30-,31-,33-/m0/s1
InChIKey
GSNSBYNUEGKVKB-QUUJSONZSA-N
Compound name
9H-fluoren-9-ylmethyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)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

683.3319 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.33918 252.0
[M+Na]+ 706.32112 244.5
[M-H]- 682.32462 258.2
[M+NH4]+ 701.36572 251.0
[M+K]+ 722.29506 245.9
[M+H-H2O]+ 666.32916 243.9
[M+HCOO]- 728.33010 260.6
[M+CH3COO]- 742.34575 283.2
[M+Na-2H]- 704.30657 271.3
[M]+ 683.33135 286.3
[M]- 683.33245 286.3
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.