CID 3067702

Brn 5176858

Structural Information

Molecular Formula
C22H28N2O6S
SMILES
CCOC(=O)[C@H](CC1=CC=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)OCC(C)C
InChI
InChI=1S/C22H28N2O6S/c1-4-29-21(25)20(14-17-8-6-5-7-9-17)24-31(27,28)19-12-10-18(11-13-19)23-22(26)30-15-16(2)3/h5-13,16,20,24H,4,14-15H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKey
NGOOUSGONDBQEL-FQEVSTJZSA-N
Compound name
ethyl (2S)-2-[[4-(2-methylpropoxycarbonylamino)phenyl]sulfonylamino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.1668 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.17408 205.9
[M+Na]+ 471.15602 207.1
[M-H]- 447.15952 211.0
[M+NH4]+ 466.20062 213.5
[M+K]+ 487.12996 204.9
[M+H-H2O]+ 431.16406 196.4
[M+HCOO]- 493.16500 220.5
[M+CH3COO]- 507.18065 232.0
[M+Na-2H]- 469.14147 205.3
[M]+ 448.16625 211.2
[M]- 448.16735 211.2
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.