CID 101619702

Ns00117095

Structural Information

Molecular Formula
C18H23NO4S
SMILES
C1C[C@H]2C[C@@H]1[C@@H]([C@H]2NS(=O)(=O)C3=CC=CC=C3)C/C=C\CC(=O)O
InChI
InChI=1S/C18H23NO4S/c20-17(21)9-5-4-8-16-13-10-11-14(12-13)18(16)19-24(22,23)15-6-2-1-3-7-15/h1-7,13-14,16,18-19H,8-12H2,(H,20,21)/b5-4-/t13-,14+,16+,18+/m1/s1
InChIKey
IBHYMKYJWOYNMU-KHECKTLASA-N
Compound name
(Z)-5-[(1R,2S,3S,4S)-3-(benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]pent-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

349.13477 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.142046 184.0
[M+Na]+ 372.123988 188.8
[M-H]- 348.127494 188.1
[M+NH4]+ 367.168593 201.6
[M+K]+ 388.097928 184.1
[M+H-H2O]+ 332.132030 179.5
[M+HCOO]- 394.132971 197.3
[M+CH3COO]- 408.148621 208.1
[M+Na-2H]- 370.109436 183.3
[M]+ 349.13422142 185.5
[M]- 349.13531858 185.5
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.