CID 485312

.beta.-d-allopyranoside, phenylmethyl 2,3-diamino-2,3-dideoxy-4-o-(phenylmethyl)-, 6-(phenylcarbamate)

Structural Information

Molecular Formula
C27H31N3O5
SMILES
C1=CC=C(C=C1)CO[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2N)N)OCC3=CC=CC=C3)COC(=O)NC4=CC=CC=C4
InChI
InChI=1S/C27H31N3O5/c28-23-24(29)26(33-17-20-12-6-2-7-13-20)35-22(25(23)32-16-19-10-4-1-5-11-19)18-34-27(31)30-21-14-8-3-9-15-21/h1-15,22-26H,16-18,28-29H2,(H,30,31)/t22-,23+,24-,25-,26-/m1/s1
InChIKey
NTQJVHGLALEUBV-JQSCXEDISA-N
Compound name
[(2R,3S,4S,5R,6R)-4,5-diamino-3,6-bis(phenylmethoxy)oxan-2-yl]methyl N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

477.22638 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.23366 215.4
[M+Na]+ 500.21560 216.1
[M-H]- 476.21910 226.1
[M+NH4]+ 495.26020 218.9
[M+K]+ 516.18954 213.3
[M+H-H2O]+ 460.22364 202.7
[M+HCOO]- 522.22458 234.2
[M+CH3COO]- 536.24023 242.9
[M+Na-2H]- 498.20105 215.2
[M]+ 477.22583 213.0
[M]- 477.22693 213.0
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.