CID 169501939

Des-4-chlorobenzoyl-indomethacin-glucuronide

Structural Information

Molecular Formula
C18H23NO9
SMILES
CC1=C(C2=C(N1)C=CC(=C2)OC)CC(O)OC3C(C(C(C(O3)C(=O)O)O)O)O
InChI
InChI=1S/C18H23NO9/c1-7-9(10-5-8(26-2)3-4-11(10)19-7)6-12(20)27-18-15(23)13(21)14(22)16(28-18)17(24)25/h3-5,12-16,18-23H,6H2,1-2H3,(H,24,25)
InChIKey
JVSLYCAAXGSHQC-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-[1-hydroxy-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

397.13727 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.144546 187.6
[M+Na]+ 420.126488 192.9
[M-H]- 396.129994 187.4
[M+NH4]+ 415.171093 194.7
[M+K]+ 436.100428 191.5
[M+H-H2O]+ 380.134530 181.1
[M+HCOO]- 442.135471 196.3
[M+CH3COO]- 456.151121 212.7
[M+Na-2H]- 418.111936 184.3
[M]+ 397.13672142 189.1
[M]- 397.13781858 189.1
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.