CID 37323

Alanine, 3-((alpha,alpha-diphenylpiperonyl)thio)-, l-

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]+ 408.126416 195.0
[M+Na]+ 430.108358 199.1
[M-H]- 406.111864 204.4
[M+NH4]+ 425.152963 204.1
[M+K]+ 446.082298 196.6
[M+H-H2O]+ 390.116400 187.8
[M+HCOO]- 452.117341 206.8
[M+CH3COO]- 466.132991 203.5
[M+Na-2H]- 428.093806 197.1
[M]+ 407.11859142 196.6
[M]- 407.11968858 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.