CID 3071101

N-indomethacyl-s-methylcysteine

Structural Information

Molecular Formula
C23H23ClN2O5S
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)N[C@@H](CSC)C(=O)O
InChI
InChI=1S/C23H23ClN2O5S/c1-13-17(11-21(27)25-19(12-32-3)23(29)30)18-10-16(31-2)8-9-20(18)26(13)22(28)14-4-6-15(24)7-5-14/h4-10,19H,11-12H2,1-3H3,(H,25,27)(H,29,30)/t19-/m0/s1
InChIKey
XWAHPUCZLAPTPG-IBGZPJMESA-N
Compound name
(2R)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-3-methylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.10162 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.10890 210.5
[M+Na]+ 497.09084 221.5
[M+NH4]+ 492.13544 215.2
[M+K]+ 513.06478 216.0
[M-H]- 473.09434 212.0
[M+Na-2H]- 495.07629 213.7
[M]+ 474.10107 212.9
[M]- 474.10217 212.9
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.