CID 369331

Nsc641085

Structural Information

Molecular Formula
C20H23NO8S
SMILES
COS(=O)(=O)OCCC(C(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C20H23NO8S/c1-26-30(24,25)29-13-12-18(19(22)27-14-16-8-4-2-5-9-16)21-20(23)28-15-17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3,(H,21,23)
InChIKey
BGOMXJFOPCGPMZ-UHFFFAOYSA-N
Compound name
benzyl 4-methoxysulfonyloxy-2-(phenylmethoxycarbonylamino)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.11444 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.12172 199.8
[M+Na]+ 460.10366 201.8
[M-H]- 436.10716 205.0
[M+NH4]+ 455.14826 207.8
[M+K]+ 476.07760 200.6
[M+H-H2O]+ 420.11170 190.3
[M+HCOO]- 482.11264 215.7
[M+CH3COO]- 496.12829 223.0
[M+Na-2H]- 458.08911 201.7
[M]+ 437.11389 208.1
[M]- 437.11499 208.1
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.