CID 7010010

(3r)-3-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)-5-(methylsulfanyl)pentanoic acid

Structural Information

Molecular Formula
C21H23NO4S
SMILES
CSCC[C@@H](CC(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C21H23NO4S/c1-27-11-10-14(12-20(23)24)22-21(25)26-13-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,14,19H,10-13H2,1H3,(H,22,25)(H,23,24)/t14-/m0/s1
InChIKey
XYWOGXWKXWWADY-AWEZNQCLSA-N
Compound name
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylsulfanylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

385.13477 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.142046 191.8
[M+Na]+ 408.123988 196.2
[M-H]- 384.127494 194.8
[M+NH4]+ 403.168593 206.5
[M+K]+ 424.097928 191.8
[M+H-H2O]+ 368.132030 185.3
[M+HCOO]- 430.132971 205.1
[M+CH3COO]- 444.148621 218.5
[M+Na-2H]- 406.109436 191.2
[M]+ 385.13422142 197.3
[M]- 385.13531858 197.3
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

patents stripe