CID 44210816

Ns00116817

Structural Information

Molecular Formula
C20H27NO5S
SMILES
C1C2CC(C1C(C2C/C=C\CCCC(=O)O)NS(=O)(=O)C3=CC=CC=C3)O
InChI
InChI=1S/C20H27NO5S/c22-18-13-14-12-17(18)20(16(14)10-6-1-2-7-11-19(23)24)21-27(25,26)15-8-4-3-5-9-15/h1,3-6,8-9,14,16-18,20-22H,2,7,10-13H2,(H,23,24)/b6-1-
InChIKey
VEADYYAHWFZYLA-BHQIHCQQSA-N
Compound name
(Z)-7-[3-(benzenesulfonamido)-5-hydroxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

393.16098 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.168256 194.5
[M+Na]+ 416.150198 198.3
[M-H]- 392.153704 197.1
[M+NH4]+ 411.194803 209.7
[M+K]+ 432.124138 193.2
[M+H-H2O]+ 376.158240 190.1
[M+HCOO]- 438.159181 205.7
[M+CH3COO]- 452.174831 215.2
[M+Na-2H]- 414.135646 192.6
[M]+ 393.16043142 196.7
[M]- 393.16152858 196.7
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.