CID 21150398

Desmethylacemetacin

Structural Information

Molecular Formula
C20H16ClNO6
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)O)CC(=O)OCC(=O)O
InChI
InChI=1S/C20H16ClNO6/c1-11-15(9-19(26)28-10-18(24)25)16-8-14(23)6-7-17(16)22(11)20(27)12-2-4-13(21)5-3-12/h2-8,23H,9-10H2,1H3,(H,24,25)
InChIKey
MFUVPOXNHFTYBY-UHFFFAOYSA-N
Compound name
2-[2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetyl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

401.06662 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.07390 188.1
[M+Na]+ 424.05584 197.7
[M-H]- 400.05934 193.2
[M+NH4]+ 419.10044 200.2
[M+K]+ 440.02978 192.7
[M+H-H2O]+ 384.06388 181.4
[M+HCOO]- 446.06482 202.2
[M+CH3COO]- 460.08047 216.5
[M+Na-2H]- 422.04129 186.8
[M]+ 401.06607 196.0
[M]- 401.06717 196.0
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.