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

0
Patents

385.13477 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.14205 191.8
[M+Na]+ 408.12399 196.2
[M-H]- 384.12749 194.8
[M+NH4]+ 403.16859 206.5
[M+K]+ 424.09793 191.8
[M+H-H2O]+ 368.13203 185.3
[M+HCOO]- 430.13297 205.1
[M+CH3COO]- 444.14862 218.5
[M+Na-2H]- 406.10944 191.2
[M]+ 385.13422 197.3
[M]- 385.13532 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