CID 72290

129467-48-7

Structural Information

Molecular Formula
C44H54N4O8
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)OCC3=CC=CC=C3)O)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C44H54N4O8/c1-29(2)37(47-43(53)55-27-33-21-13-7-14-22-33)41(51)45-35(25-31-17-9-5-10-18-31)39(49)40(50)36(26-32-19-11-6-12-20-32)46-42(52)38(30(3)4)48-44(54)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,49-50H,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-,38-,39+,40+/m0/s1
InChIKey
TZRRVSCDIPHXHN-RRUVMKMCSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

60
Patents

766.39417 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.40145 274.8
[M+Na]+ 789.38339 261.6
[M-H]- 765.38689 279.7
[M+NH4]+ 784.42799 264.3
[M+K]+ 805.35733 265.3
[M+H-H2O]+ 749.39143 262.1
[M+HCOO]- 811.39237 282.7
[M+CH3COO]- 825.40802 295.9
[M+Na-2H]- 787.36884 303.2
[M]+ 766.39362 272.9
[M]- 766.39472 272.9
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

patents stripe