CID 101592321

Ns00117092

Structural Information

Molecular Formula
C16H21NO4S
SMILES
C1C[C@H]2C[C@@H]1[C@@H]([C@H]2NS(=O)(=O)C3=CC=CC=C3)CCC(=O)O
InChI
InChI=1S/C16H21NO4S/c18-15(19)9-8-14-11-6-7-12(10-11)16(14)17-22(20,21)13-4-2-1-3-5-13/h1-5,11-12,14,16-17H,6-10H2,(H,18,19)/t11-,12+,14+,16+/m1/s1
InChIKey
DYXPIXIKDXPQPD-DSPQJCBJSA-N
Compound name
3-[(1R,2S,3S,4S)-3-(benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.11914 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12642 175.5
[M+Na]+ 346.10836 180.8
[M-H]- 322.11186 180.0
[M+NH4]+ 341.15296 194.2
[M+K]+ 362.08230 177.2
[M+H-H2O]+ 306.11640 171.2
[M+HCOO]- 368.11734 189.3
[M+CH3COO]- 382.13299 203.6
[M+Na-2H]- 344.09381 175.8
[M]+ 323.11859 177.1
[M]- 323.11969 177.1
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

No patent data available for this compound.