CID 6912365

Sodium (1r,2r,3s,4s)-6-(3-phenylsulfonylaminobicyclo(2.2.1)hept-2-yl)-5(z)-hexenoate hydrate

Structural Information

Molecular Formula
C19H25NO4S
SMILES
C1C[C@@H]2C[C@@H]1[C@@H]([C@H]2NS(=O)(=O)C3=CC=CC=C3)/C=C\CCCC(=O)O
InChI
InChI=1S/C19H25NO4S/c21-18(22)10-6-2-5-9-17-14-11-12-15(13-14)19(17)20-25(23,24)16-7-3-1-4-8-16/h1,3-5,7-9,14-15,17,19-20H,2,6,10-13H2,(H,21,22)/b9-5-/t14-,15-,17+,19+/m1/s1
InChIKey
OESHJJDWNKDZOI-HZYYHVRKSA-N
Compound name
(Z)-6-[(1R,2R,3S,4R)-3-(benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.15042 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.15770 185.7
[M+Na]+ 386.13964 191.3
[M+NH4]+ 381.18424 191.6
[M+K]+ 402.11358 188.0
[M-H]- 362.14314 185.4
[M+Na-2H]- 384.12509 185.9
[M]+ 363.14987 186.3
[M]- 363.15097 186.3
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.