CID 137949300

2138420-18-3

Structural Information

Molecular Formula
C21H23NO4S
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCCCSCCC(=O)O
InChI
InChI=1S/C21H23NO4S/c23-20(24)10-13-27-12-5-11-22-21(25)26-14-19-17-8-3-1-6-15(17)16-7-2-4-9-18(16)19/h1-4,6-9,19H,5,10-14H2,(H,22,25)(H,23,24)
InChIKey
LOXHHCLFFCKBDZ-UHFFFAOYSA-N
Compound name
3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propylsulfanyl]propanoic 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]+ 386.142046 191.1
[M+Na]+ 408.123988 195.9
[M-H]- 384.127494 194.1
[M+NH4]+ 403.168593 205.9
[M+K]+ 424.097928 190.9
[M+H-H2O]+ 368.132030 184.4
[M+HCOO]- 430.132971 205.5
[M+CH3COO]- 444.148621 217.6
[M+Na-2H]- 406.109436 191.6
[M]+ 385.13422142 197.2
[M]- 385.13531858 197.2
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.