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
1
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]+ 350.14205 181.5
[M+Na]+ 372.12399 187.3
[M+NH4]+ 367.16859 187.6
[M+K]+ 388.09793 184.2
[M-H]- 348.12749 181.2
[M+Na-2H]- 370.10944 181.9
[M]+ 349.13422 182.2
[M]- 349.13532 182.2
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.