CID 3067703

Brn 5171793

Structural Information

Molecular Formula
C20H24N2O6S
SMILES
CCOC(=O)[C@H](CC1=CC=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)OCC
InChI
InChI=1S/C20H24N2O6S/c1-3-27-19(23)18(14-15-8-6-5-7-9-15)22-29(25,26)17-12-10-16(11-13-17)21-20(24)28-4-2/h5-13,18,22H,3-4,14H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKey
NUWSYBCZZGWULE-SFHVURJKSA-N
Compound name
ethyl (2S)-2-[[4-(ethoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.1355 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.14278 197.6
[M+Na]+ 443.12472 200.1
[M-H]- 419.12822 203.1
[M+NH4]+ 438.16932 206.5
[M+K]+ 459.09866 197.5
[M+H-H2O]+ 403.13276 188.3
[M+HCOO]- 465.13370 214.0
[M+CH3COO]- 479.14935 225.3
[M+Na-2H]- 441.11017 198.9
[M]+ 420.13495 202.8
[M]- 420.13605 202.8
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.