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
trans-(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]+ 280.154336 163.1
[M+Na]+ 302.136278 169.2
[M-H]- 278.139784 169.3
[M+NH4]+ 297.180883 184.1
[M+K]+ 318.110218 168.3
[M+H-H2O]+ 262.144320 159.4
[M+HCOO]- 324.145261 183.5
[M+CH3COO]- 338.160911 197.6
[M+Na-2H]- 300.121726 164.3
[M]+ 279.14651142 163.9
[M]- 279.14760858 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.