CID 3011033

L-altritol, 1,2,5,6-tetradeoxy-2-[[(1,1-dimethylethoxy)carbonyl]amino]-5-[[3-methyl-1-oxo-2-[[(phenylmethoxy)carbonyl]amino]butyl]amino]-1,6-diphenyl-, (2s,3s,4r,5s)

Structural Information

Molecular Formula
C36H47N3O7
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)OC(C)(C)C)O)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C36H47N3O7/c1-24(2)30(39-34(43)45-23-27-19-13-8-14-20-27)33(42)37-28(21-25-15-9-6-10-16-25)31(40)32(41)29(22-26-17-11-7-12-18-26)38-35(44)46-36(3,4)5/h6-20,24,28-32,40-41H,21-23H2,1-5H3,(H,37,42)(H,38,44)(H,39,43)/t28-,29-,30-,31-,32+/m0/s1
InChIKey
BYZJECOSQNSUHJ-QEUNAIBPSA-N
Compound name
tert-butyl N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.34143 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.34871 250.8
[M+Na]+ 656.33065 242.7
[M-H]- 632.33415 254.3
[M+NH4]+ 651.37525 247.3
[M+K]+ 672.30459 244.0
[M+H-H2O]+ 616.33869 239.9
[M+HCOO]- 678.33963 260.5
[M+CH3COO]- 692.35528 269.8
[M+Na-2H]- 654.31610 243.9
[M]+ 633.34088 250.3
[M]- 633.34198 250.3
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.