CID 7009726

332064-94-5

Structural Information

Molecular Formula
C21H19NO4
SMILES
C#CC[C@H](CC(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C21H19NO4/c1-2-7-14(12-20(23)24)22-21(25)26-13-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h1,3-6,8-11,14,19H,7,12-13H2,(H,22,25)(H,23,24)/t14-/m1/s1
InChIKey
ALHPEVGGGAQSCG-CQSZACIVSA-N
Compound name
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

349.1314 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.138676 191.6
[M+Na]+ 372.120618 199.8
[M-H]- 348.124124 192.8
[M+NH4]+ 367.165223 205.0
[M+K]+ 388.094558 191.3
[M+H-H2O]+ 332.128660 178.7
[M+HCOO]- 394.129601 204.4
[M+CH3COO]- 408.145251 218.1
[M+Na-2H]- 370.106066 190.6
[M]+ 349.13085142 187.7
[M]- 349.13194858 187.7
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