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 184.0
[M+Na]+ 372.12399 188.8
[M-H]- 348.12749 188.1
[M+NH4]+ 367.16859 201.6
[M+K]+ 388.09793 184.1
[M+H-H2O]+ 332.13203 179.5
[M+HCOO]- 394.13297 197.3
[M+CH3COO]- 408.14862 208.1
[M+Na-2H]- 370.10944 183.3
[M]+ 349.13422 185.5
[M]- 349.13532 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.