CID 480062

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

Structural Information

Molecular Formula
C43H53N5O5
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=CC=CC=C3)O)NC(=O)CC4=CC=CC=C4
InChI
InChI=1S/C43H53N5O5/c1-30(2)40(45-38(50)26-33-19-11-6-12-20-33)42(52)44-36(25-32-17-9-5-10-18-32)37(49)29-48(28-35-23-15-8-16-24-35)47-43(53)41(31(3)4)46-39(51)27-34-21-13-7-14-22-34/h5-24,30-31,36-37,40-41,49H,25-29H2,1-4H3,(H,44,52)(H,45,50)(H,46,51)(H,47,53)/t36-,37-,40-,41-/m0/s1
InChIKey
RCEFKYSGICGOMV-INYRUHCESA-N
Compound name
(2S)-N-[(2S,3S)-4-[benzyl-[[(2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.40466 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.41194 270.6
[M+Na]+ 742.39388 258.9
[M-H]- 718.39738 278.0
[M+NH4]+ 737.43848 263.2
[M+K]+ 758.36782 260.0
[M+H-H2O]+ 702.40192 257.2
[M+HCOO]- 764.40286 283.0
[M+CH3COO]- 778.41851 296.1
[M+Na-2H]- 740.37933 262.2
[M]+ 719.40411 268.0
[M]- 719.40521 268.0
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.