CID 789964

Cyclopentanecarboxylic acid, 3-(((2-furanylmethyl)amino)carbonyl)-1,2,2-trimethyl-, monosodium salt, (1r-cis)-

Structural Information

Molecular Formula
C15H21NO4
SMILES
C[C@]1(CC[C@@H](C1(C)C)C(=O)NCC2=CC=CO2)C(=O)O
InChI
InChI=1S/C15H21NO4/c1-14(2)11(6-7-15(14,3)13(18)19)12(17)16-9-10-5-4-8-20-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,16,17)(H,18,19)/t11-,15+/m1/s1
InChIKey
YRYGJOFRZIYGQS-ABAIWWIYSA-N
Compound name
(1R,3S)-3-(furan-2-ylmethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.14706 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.15434 163.1
[M+Na]+ 302.13628 169.2
[M-H]- 278.13978 169.3
[M+NH4]+ 297.18088 184.1
[M+K]+ 318.11022 168.3
[M+H-H2O]+ 262.14432 159.4
[M+HCOO]- 324.14526 183.5
[M+CH3COO]- 338.16091 197.6
[M+Na-2H]- 300.12173 164.3
[M]+ 279.14651 163.9
[M]- 279.14761 163.9
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

No patent data available for this compound.