CID 37323

Nsc 134250

Structural Information

Molecular Formula
C23H21NO4S
SMILES
C1OC2=C(O1)C=C(C=C2)C(C3=CC=CC=C3)(C4=CC=CC=C4)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C23H21NO4S/c24-19(22(25)26)14-29-23(16-7-3-1-4-8-16,17-9-5-2-6-10-17)18-11-12-20-21(13-18)28-15-27-20/h1-13,19H,14-15,24H2,(H,25,26)/t19-/m0/s1
InChIKey
GOAVOFCRODIGFE-IBGZPJMESA-N
Compound name
(2R)-2-amino-3-[1,3-benzodioxol-5-yl(diphenyl)methyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.11914 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.12642 195.0
[M+Na]+ 430.10836 199.1
[M-H]- 406.11186 204.4
[M+NH4]+ 425.15296 204.1
[M+K]+ 446.08230 196.6
[M+H-H2O]+ 390.11640 187.8
[M+HCOO]- 452.11734 206.8
[M+CH3COO]- 466.13299 203.5
[M+Na-2H]- 428.09381 197.1
[M]+ 407.11859 196.6
[M]- 407.11969 196.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.