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
1
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]+ 398.14455 190.0
[M+Na]+ 420.12649 197.4
[M+NH4]+ 415.17109 191.9
[M+K]+ 436.10043 199.4
[M-H]- 396.12999 188.6
[M+Na-2H]- 418.11194 187.4
[M]+ 397.13672 189.9
[M]- 397.13782 189.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.