CID 3011062

L-threo-pentitol, 1,2,4,5-tetradeoxy-2-[[(1,1-dimethylethoxy)carbonyl]amino]-4-[[(2s)-3-methyl-1-oxo-2-[[(phenylmethoxy)carbonyl]amino]pentyl]amino]-1,5-diphenyl-, (3xi)-

Structural Information

Molecular Formula
C36H47N3O6
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C36H47N3O6/c1-6-25(2)31(39-34(42)44-24-28-20-14-9-15-21-28)33(41)37-29(22-26-16-10-7-11-17-26)32(40)30(23-27-18-12-8-13-19-27)38-35(43)45-36(3,4)5/h7-21,25,29-32,40H,6,22-24H2,1-5H3,(H,37,41)(H,38,43)(H,39,42)/t25-,29-,30-,31-,32?/m0/s1
InChIKey
JVXFAXDMNNCNBA-POLCNZOSSA-N
Compound name
tert-butyl N-[(2S,4S)-3-hydroxy-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1,5-diphenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.3465 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.35378 250.9
[M+Na]+ 640.33572 243.7
[M-H]- 616.33922 255.7
[M+NH4]+ 635.38032 248.9
[M+K]+ 656.30966 243.7
[M+H-H2O]+ 600.34376 239.4
[M+HCOO]- 662.34470 262.7
[M+CH3COO]- 676.36035 268.7
[M+Na-2H]- 638.32117 244.8
[M]+ 617.34595 251.3
[M]- 617.34705 251.3
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.