CID 25146166

1097192-05-6

Structural Information

Molecular Formula
C22H21NO4
SMILES
C#CCCC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C22H21NO4/c1-2-3-4-13-20(21(24)25)23-22(26)27-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h1,5-12,19-20H,3-4,13-14H2,(H,23,26)(H,24,25)/t20-/m0/s1
InChIKey
YWCKIQCRKHNUOY-FQEVSTJZSA-N
Compound name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hept-6-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

363.14706 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.15434 195.5
[M+Na]+ 386.13628 203.3
[M-H]- 362.13978 196.6
[M+NH4]+ 381.18088 208.5
[M+K]+ 402.11022 194.7
[M+H-H2O]+ 346.14432 182.5
[M+HCOO]- 408.14526 208.1
[M+CH3COO]- 422.16091 220.8
[M+Na-2H]- 384.12173 194.1
[M]+ 363.14651 191.9
[M]- 363.14761 191.9
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