CID 471878

(2s)-n-[4-((2s)-2-{(2s)-2-[(phenylmethoxy)carbonylamino]propanoylamino}-3-methylbutanoylamino)(1s,2s,4s)-2-hydroxy-5-phenyl-1-benzylpentyl]-2-{(2s)-2-[(phenylmethoxy)carbonylamino]propanoylamino}-3-methylbutanamide

Structural Information

Molecular Formula
C50H64N6O9
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OCC3=CC=CC=C3)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C50H64N6O9/c1-32(2)43(55-45(58)34(5)51-49(62)64-30-38-23-15-9-16-24-38)47(60)53-40(27-36-19-11-7-12-20-36)29-42(57)41(28-37-21-13-8-14-22-37)54-48(61)44(33(3)4)56-46(59)35(6)52-50(63)65-31-39-25-17-10-18-26-39/h7-26,32-35,40-44,57H,27-31H2,1-6H3,(H,51,62)(H,52,63)(H,53,60)(H,54,61)(H,55,58)(H,56,59)/t34-,35-,40-,41-,42-,43-,44-/m0/s1
InChIKey
RMXIELRXMNFAGC-GUTSFJOYSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

892.47345 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.48073 295.7
[M+Na]+ 915.46267 298.3
[M-H]- 891.46617 304.1
[M+NH4]+ 910.50727 300.6
[M+K]+ 931.43661 289.1
[M+H-H2O]+ 875.47071 270.2
[M+HCOO]- 937.47165 300.5
[M+CH3COO]- 951.48730 323.6
[M+Na-2H]- 913.44812 333.4
[M]+ 892.47290 347.7
[M]- 892.47400 347.7
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.