CID 471936

(2s)-2-[[2-(aminomethyl)-3-phenyl-propanoyl]amino]-n-[(1s,2r,3r,4s)-4-[[(2s)-2-[[2-(aminomethyl)-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-1-benzyl-2,3-dihydroxy-5-phenyl-pentyl]-3-methyl-butanamide

Structural Information

Molecular Formula
C48H64N6O6
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)C(CC3=CC=CC=C3)CN)O)O)NC(=O)C(CC4=CC=CC=C4)CN
InChI
InChI=1S/C48H64N6O6/c1-31(2)41(53-45(57)37(29-49)25-33-17-9-5-10-18-33)47(59)51-39(27-35-21-13-7-14-22-35)43(55)44(56)40(28-36-23-15-8-16-24-36)52-48(60)42(32(3)4)54-46(58)38(30-50)26-34-19-11-6-12-20-34/h5-24,31-32,37-44,55-56H,25-30,49-50H2,1-4H3,(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37?,38?,39-,40-,41-,42-,43+,44+/m0/s1
InChIKey
GSRXFNXBTVTZLO-VEIGWUGGSA-N
Compound name
(2S)-2-[[2-(aminomethyl)-3-phenylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[2-(aminomethyl)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

820.4887 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.49598 284.6
[M+Na]+ 843.47792 288.9
[M-H]- 819.48142 292.1
[M+NH4]+ 838.52252 290.1
[M+K]+ 859.45186 281.3
[M+H-H2O]+ 803.48596 259.7
[M+HCOO]- 865.48690 290.2
[M+CH3COO]- 879.50255 313.8
[M+Na-2H]- 841.46337 322.8
[M]+ 820.48815 339.0
[M]- 820.48925 339.0
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.