CID 16212376

N,o-bis(4-methoxybenzyloxycarbonyl)-(s)-2-amino-3-(4-hydroxyphenyl)propionitrile

Structural Information

Molecular Formula
C27H26N2O7
SMILES
COC1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CC=C(C=C2)OC(=O)OCC3=CC=C(C=C3)OC)C#N
InChI
InChI=1S/C27H26N2O7/c1-32-23-9-5-20(6-10-23)17-34-26(30)29-22(16-28)15-19-3-13-25(14-4-19)36-27(31)35-18-21-7-11-24(33-2)12-8-21/h3-14,22H,15,17-18H2,1-2H3,(H,29,30)/t22-/m0/s1
InChIKey
IEWDJSXKLMDHDC-QFIPXVFZSA-N
Compound name
[4-[(2S)-2-cyano-2-[(4-methoxyphenyl)methoxycarbonylamino]ethyl]phenyl] (4-methoxyphenyl)methyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.174 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.18128 221.3
[M+Na]+ 513.16322 226.4
[M-H]- 489.16672 227.4
[M+NH4]+ 508.20782 225.8
[M+K]+ 529.13716 222.4
[M+H-H2O]+ 473.17126 203.5
[M+HCOO]- 535.17220 238.0
[M+CH3COO]- 549.18785 245.4
[M+Na-2H]- 511.14867 219.2
[M]+ 490.17345 221.9
[M]- 490.17455 221.9
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.