CID 15955199

3-chloro-benzo[b]thiophene-2-carboxylic acid (5-methyl-2-{1-methyl-1-[methyl-(2-pyridin-2-yl-ethyl)-carbamoyl]-ethylamino}-4-oxo-4h-benzo[d][1,3]oxazin-6-yl)-amide

Structural Information

Molecular Formula
C30H28ClN5O4S
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)NC(C)(C)C(=O)N(C)CCC3=CC=CC=N3)NC(=O)C4=C(C5=CC=CC=C5S4)Cl
InChI
InChI=1S/C30H28ClN5O4S/c1-17-20(33-26(37)25-24(31)19-10-5-6-11-22(19)41-25)12-13-21-23(17)27(38)40-29(34-21)35-30(2,3)28(39)36(4)16-14-18-9-7-8-15-32-18/h5-13,15H,14,16H2,1-4H3,(H,33,37)(H,34,35)
InChIKey
LIMWOQMTOFDZQY-UHFFFAOYSA-N
Compound name
3-chloro-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

589.155 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.16228 242.0
[M+Na]+ 612.14422 249.1
[M-H]- 588.14772 253.4
[M+NH4]+ 607.18882 245.8
[M+K]+ 628.11816 244.7
[M+H-H2O]+ 572.15226 232.2
[M+HCOO]- 634.15320 251.8
[M+CH3COO]- 648.16885 248.5
[M+Na-2H]- 610.12967 244.3
[M]+ 589.15445 253.2
[M]- 589.15555 253.2
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

patents stripe