CID 176460007

Mfcd32823415

Structural Information

Molecular Formula
C20H21NO4S
SMILES
CSC[C@@H](CC(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C20H21NO4S/c1-26-12-13(10-19(22)23)21-20(24)25-11-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,13,18H,10-12H2,1H3,(H,21,24)(H,22,23)/t13-/m1/s1
InChIKey
QOBOXGGDHGNFOH-CYBMUJFWSA-N
Compound name
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.11914 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.12642 187.3
[M+Na]+ 394.10836 192.2
[M-H]- 370.11186 190.6
[M+NH4]+ 389.15296 202.6
[M+K]+ 410.08230 188.0
[M+H-H2O]+ 354.11640 181.0
[M+HCOO]- 416.11734 201.0
[M+CH3COO]- 430.13299 215.6
[M+Na-2H]- 392.09381 187.3
[M]+ 371.11859 192.5
[M]- 371.11969 192.5
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.