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]+ 324.126416 175.5
[M+Na]+ 346.108358 180.8
[M-H]- 322.111864 180.0
[M+NH4]+ 341.152963 194.2
[M+K]+ 362.082298 177.2
[M+H-H2O]+ 306.116400 171.2
[M+HCOO]- 368.117341 189.3
[M+CH3COO]- 382.132991 203.6
[M+Na-2H]- 344.093806 175.8
[M]+ 323.11859142 177.1
[M]- 323.11968858 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.