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 209.9
[M+Na]+ 497.09084 217.1
[M-H]- 473.09434 215.7
[M+NH4]+ 492.13544 219.9
[M+K]+ 513.06478 211.8
[M+H-H2O]+ 457.09888 203.2
[M+HCOO]- 519.09982 219.3
[M+CH3COO]- 533.11547 234.6
[M+Na-2H]- 495.07629 205.6
[M]+ 474.10107 220.3
[M]- 474.10217 220.3
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.