CID 93974476

1234692-66-0

Structural Information

Molecular Formula
C21H19NO4
SMILES
C#CCC[C@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C21H19NO4/c1-2-3-12-19(20(23)24)22-21(25)26-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h1,4-11,18-19H,3,12-13H2,(H,22,25)(H,23,24)/t19-/m1/s1
InChIKey
IISRBJULQYVYGV-LJQANCHMSA-N
Compound name
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.1314 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.13868 191.6
[M+Na]+ 372.12062 199.8
[M-H]- 348.12412 192.8
[M+NH4]+ 367.16522 205.0
[M+K]+ 388.09456 191.3
[M+H-H2O]+ 332.12866 178.7
[M+HCOO]- 394.12960 204.4
[M+CH3COO]- 408.14525 218.1
[M+Na-2H]- 370.10607 190.6
[M]+ 349.13085 187.7
[M]- 349.13195 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

No patent data available for this compound.