CID 379647

Nsc664407

Structural Information

Molecular Formula
C25H27NO5S
SMILES
COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)(C3=CC=C(C=C3)OC)SCC(C(=O)O)N
InChI
InChI=1S/C25H27NO5S/c1-29-20-10-4-17(5-11-20)25(32-16-23(26)24(27)28,18-6-12-21(30-2)13-7-18)19-8-14-22(31-3)15-9-19/h4-15,23H,16,26H2,1-3H3,(H,27,28)
InChIKey
SQSXVIUUCXLCSR-UHFFFAOYSA-N
Compound name
2-amino-3-[tris(4-methoxyphenyl)methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.16098 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.16826 209.0
[M+Na]+ 476.15020 212.3
[M-H]- 452.15370 216.0
[M+NH4]+ 471.19480 216.1
[M+K]+ 492.12414 208.1
[M+H-H2O]+ 436.15824 199.1
[M+HCOO]- 498.15918 222.2
[M+CH3COO]- 512.17483 231.5
[M+Na-2H]- 474.13565 208.0
[M]+ 453.16043 213.5
[M]- 453.16153 213.5
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.