CID 6918042

Dexpemedolac

Structural Information

Molecular Formula
C22H23NO3
SMILES
CC[C@@]1(C2=C([C@H](CO1)CC3=CC=CC=C3)C4=CC=CC=C4N2)CC(=O)O
InChI
InChI=1S/C22H23NO3/c1-2-22(13-19(24)25)21-20(17-10-6-7-11-18(17)23-21)16(14-26-22)12-15-8-4-3-5-9-15/h3-11,16,23H,2,12-14H2,1H3,(H,24,25)/t16-,22-/m0/s1
InChIKey
BUUODSZYUAZDIF-AOMKIAJQSA-N
Compound name
2-[(1S,4R)-4-benzyl-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

888
Patents

349.1678 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.17508 184.4
[M+Na]+ 372.15702 191.9
[M-H]- 348.16052 189.5
[M+NH4]+ 367.20162 199.0
[M+K]+ 388.13096 186.3
[M+H-H2O]+ 332.16506 176.2
[M+HCOO]- 394.16600 199.3
[M+CH3COO]- 408.18165 194.0
[M+Na-2H]- 370.14247 187.8
[M]+ 349.16725 184.9
[M]- 349.16835 184.9
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

patents stripe