CID 480063

(2s)-n-[(1s,2s)-1-benzyl-3-[benzyl-[[(2s)-3-methyl-2-[[2-(3-pyridyl)acetyl]amino]butanoyl]amino]amino]-2-hydroxy-propyl]-3-methyl-2-[[2-(3-pyridyl)acetyl]amino]butanamide

Structural Information

Molecular Formula
C41H51N7O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)CC3=CN=CC=C3)O)NC(=O)CC4=CN=CC=C4
InChI
InChI=1S/C41H51N7O5/c1-28(2)38(45-36(50)22-32-17-11-19-42-24-32)40(52)44-34(21-30-13-7-5-8-14-30)35(49)27-48(26-31-15-9-6-10-16-31)47-41(53)39(29(3)4)46-37(51)23-33-18-12-20-43-25-33/h5-20,24-25,28-29,34-35,38-39,49H,21-23,26-27H2,1-4H3,(H,44,52)(H,45,50)(H,46,51)(H,47,53)/t34-,35-,38-,39-/m0/s1
InChIKey
HDPBUZUVCUKNLG-MHAZMVRYSA-N
Compound name
(2S)-N-[(2S,3S)-4-[benzyl-[[(2S)-3-methyl-2-[(2-pyridin-3-ylacetyl)amino]butanoyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[(2-pyridin-3-ylacetyl)amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.39514 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.40242 262.5
[M+Na]+ 744.38436 251.6
[M-H]- 720.38786 268.6
[M+NH4]+ 739.42896 252.7
[M+K]+ 760.35830 252.5
[M+H-H2O]+ 704.39240 248.5
[M+HCOO]- 766.39334 273.5
[M+CH3COO]- 780.40899 295.5
[M+Na-2H]- 742.36981 257.5
[M]+ 721.39459 260.5
[M]- 721.39569 260.5
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.