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]+ 386.14205 191.1
[M+Na]+ 408.12399 195.9
[M-H]- 384.12749 194.1
[M+NH4]+ 403.16859 205.9
[M+K]+ 424.09793 190.9
[M+H-H2O]+ 368.13203 184.4
[M+HCOO]- 430.13297 205.5
[M+CH3COO]- 444.14862 217.6
[M+Na-2H]- 406.10944 191.6
[M]+ 385.13422 197.2
[M]- 385.13532 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.