CID 15728412

94882-74-3

Structural Information

Molecular Formula
C22H27NO7S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H](C(=O)OCC2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C22H27NO7S/c1-16-10-12-18(13-11-16)31(26,27)29-15-19(23-21(25)30-22(2,3)4)20(24)28-14-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,23,25)/t19-/m0/s1
InChIKey
ITSLINPVUWRCFB-IBGZPJMESA-N
Compound name
benzyl (2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

449.15082 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.15810 205.0
[M+Na]+ 472.14004 207.7
[M-H]- 448.14354 210.6
[M+NH4]+ 467.18464 213.2
[M+K]+ 488.11398 206.2
[M+H-H2O]+ 432.14808 196.3
[M+HCOO]- 494.14902 218.5
[M+CH3COO]- 508.16467 227.7
[M+Na-2H]- 470.12549 206.5
[M]+ 449.15027 212.6
[M]- 449.15137 212.6
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.