CID 471379

3-{(2s)-3-carbamoyl-2-[(phenylmethoxy)carbonylamino]propanoylamino}(2s,3s)-n-{[n-(tert-butyl)carbamoyl]methyl}-2-hydroxy-4-phenylbutanamide

Structural Information

Molecular Formula
C28H37N5O7
SMILES
CC(C)(C)NC(=O)CNC(=O)[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C28H37N5O7/c1-28(2,3)33-23(35)16-30-26(38)24(36)20(14-18-10-6-4-7-11-18)31-25(37)21(15-22(29)34)32-27(39)40-17-19-12-8-5-9-13-19/h4-13,20-21,24,36H,14-17H2,1-3H3,(H2,29,34)(H,30,38)(H,31,37)(H,32,39)(H,33,35)/t20-,21-,24-/m0/s1
InChIKey
GCIWLJPKMQDORM-HFMPRLQTSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[[2-(tert-butylamino)-2-oxoethyl]amino]-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

555.2693 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.27658 230.3
[M+Na]+ 578.25852 224.5
[M-H]- 554.26202 232.6
[M+NH4]+ 573.30312 230.4
[M+K]+ 594.23246 226.3
[M+H-H2O]+ 538.26656 219.8
[M+HCOO]- 600.26750 245.7
[M+CH3COO]- 614.28315 261.8
[M+Na-2H]- 576.24397 225.8
[M]+ 555.26875 228.2
[M]- 555.26985 228.2
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.