CID 511072

L-phenylalaninamide, n-[(1,1-dimethylethoxy)carbonyl]-l-valyl-n-[(1s)-1-[1,2-dioxo-2-[[(1s)-1-phenylethyl]amino]ethyl]butyl]-

Structural Information

Molecular Formula
C33H46N4O6
SMILES
CCC[C@@H](C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H46N4O6/c1-8-15-25(28(38)31(41)34-22(4)24-18-13-10-14-19-24)35-29(39)26(20-23-16-11-9-12-17-23)36-30(40)27(21(2)3)37-32(42)43-33(5,6)7/h9-14,16-19,21-22,25-27H,8,15,20H2,1-7H3,(H,34,41)(H,35,39)(H,36,40)(H,37,42)/t22-,25-,26-,27-/m0/s1
InChIKey
AZGBNHYLPSKOBP-OXCFDMGDSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

594.34174 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.34902 246.5
[M+Na]+ 617.33096 239.8
[M-H]- 593.33446 249.9
[M+NH4]+ 612.37556 237.3
[M+K]+ 633.30490 241.7
[M+H-H2O]+ 577.33900 236.4
[M+HCOO]- 639.33994 217.7
[M+CH3COO]- 653.35559 271.8
[M+Na-2H]- 615.31641 238.0
[M]+ 594.34119 247.3
[M]- 594.34229 247.3
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.