CID 10986131

179162-34-6

Structural Information

Molecular Formula
C23H37NO4S
SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H]2C(=O)O
InChI
InChI=1S/C23H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-21(18-16-20)29(27,28)24-19-12-14-22(24)23(25)26/h15-18,22H,2-14,19H2,1H3,(H,25,26)/t22-/m0/s1
InChIKey
IWBHWAAZARLPJZ-QFIPXVFZSA-N
Compound name
(2S)-1-(4-dodecylphenyl)sulfonylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

22
Patents

423.24432 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.25160 206.6
[M+Na]+ 446.23354 209.0
[M-H]- 422.23704 208.8
[M+NH4]+ 441.27814 216.7
[M+K]+ 462.20748 203.5
[M+H-H2O]+ 406.24158 198.5
[M+HCOO]- 468.24252 216.8
[M+CH3COO]- 482.25817 222.4
[M+Na-2H]- 444.21899 201.5
[M]+ 423.24377 211.0
[M]- 423.24487 211.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe