CID 3059587

N-indomethacyl-d,l-alanine

Structural Information

Molecular Formula
C22H21ClN2O5
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)N[C@@H](C)C(=O)O
InChI
InChI=1S/C22H21ClN2O5/c1-12(22(28)29)24-20(26)11-17-13(2)25(19-9-8-16(30-3)10-18(17)19)21(27)14-4-6-15(23)7-5-14/h4-10,12H,11H2,1-3H3,(H,24,26)(H,28,29)/t12-/m0/s1
InChIKey
PJIGIAQJUYJHBG-LBPRGKRZSA-N
Compound name
(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.1139 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.12118 198.5
[M+Na]+ 451.10312 210.4
[M+NH4]+ 446.14772 203.1
[M+K]+ 467.07706 207.3
[M-H]- 427.10662 200.0
[M+Na-2H]- 449.08857 202.3
[M]+ 428.11335 200.6
[M]- 428.11445 200.6
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.