CID 132343917

2138278-81-4

Structural Information

Molecular Formula
C22H21NO4
SMILES
C1C=C[C@H](C[C@@H]1C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C22H21NO4/c24-21(25)14-6-5-7-15(12-14)23-22(26)27-13-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-5,7-11,14-15,20H,6,12-13H2,(H,23,26)(H,24,25)/t14-,15-/m1/s1
InChIKey
BMYSYUOLLGYGLW-HUUCEWRRSA-N
Compound name
(1R,5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.14706 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.15434 183.9
[M+Na]+ 386.13628 188.3
[M-H]- 362.13978 190.3
[M+NH4]+ 381.18088 198.5
[M+K]+ 402.11022 183.6
[M+H-H2O]+ 346.14432 176.1
[M+HCOO]- 408.14526 201.4
[M+CH3COO]- 422.16091 215.4
[M+Na-2H]- 384.12173 185.2
[M]+ 363.14651 182.7
[M]- 363.14761 182.7
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.