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

99
Patents

363.14706 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.154336 195.5
[M+Na]+ 386.136278 203.3
[M-H]- 362.139784 196.6
[M+NH4]+ 381.180883 208.5
[M+K]+ 402.110218 194.7
[M+H-H2O]+ 346.144320 182.5
[M+HCOO]- 408.145261 208.1
[M+CH3COO]- 422.160911 220.8
[M+Na-2H]- 384.121726 194.1
[M]+ 363.14651142 191.9
[M]- 363.14760858 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