CID 471905

(2s)-n-[4-((2s)-3-methyl-2-{2-[(phenylmethoxy)carbonylamino]acetylamino}butanoylamino)(1s,4s,2r,3r)-2,3-dihydroxy-5-phenyl-1-benzylpentyl]-3-methyl-2-{2-[(phenylmethoxy)carbonylamino]acetylamino}butanamide

Structural Information

Molecular Formula
C48H60N6O10
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)OCC3=CC=CC=C3)O)O)NC(=O)CNC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C48H60N6O10/c1-31(2)41(53-39(55)27-49-47(61)63-29-35-21-13-7-14-22-35)45(59)51-37(25-33-17-9-5-10-18-33)43(57)44(58)38(26-34-19-11-6-12-20-34)52-46(60)42(32(3)4)54-40(56)28-50-48(62)64-30-36-23-15-8-16-24-36/h5-24,31-32,37-38,41-44,57-58H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,55)(H,54,56)/t37-,38-,41-,42-,43+,44+/m0/s1
InChIKey
PWGONGUARMYUBX-IDGFCSBRSA-N
Compound name
benzyl N-[2-[[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

880.4371 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.44438 290.9
[M+Na]+ 903.42632 293.0
[M-H]- 879.42982 298.2
[M+NH4]+ 898.47092 295.3
[M+K]+ 919.40026 285.0
[M+H-H2O]+ 863.43436 265.5
[M+HCOO]- 925.43530 295.3
[M+CH3COO]- 939.45095 319.0
[M+Na-2H]- 901.41177 327.6
[M]+ 880.43655 339.2
[M]- 880.43765 339.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.