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]+ 398.14455 187.6
[M+Na]+ 420.12649 192.9
[M-H]- 396.12999 187.4
[M+NH4]+ 415.17109 194.7
[M+K]+ 436.10043 191.5
[M+H-H2O]+ 380.13453 181.1
[M+HCOO]- 442.13547 196.3
[M+CH3COO]- 456.15112 212.7
[M+Na-2H]- 418.11194 184.3
[M]+ 397.13672 189.1
[M]- 397.13782 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.