CID 135446977

2-acetylamino-3-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxo-1,4-dihydrobenzo[1,2,4]thiadiazin-7-yl}-acrylic acid methyl ester

Structural Information

Molecular Formula
C27H28N4O7S
SMILES
CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)/C=C(/C(=O)OC)\NC(=O)C)O
InChI
InChI=1S/C27H28N4O7S/c1-15(2)11-12-31-21-8-6-5-7-18(21)24(33)23(26(31)34)25-29-19-10-9-17(14-22(19)39(36,37)30-25)13-20(27(35)38-4)28-16(3)32/h5-10,13-15,33H,11-12H2,1-4H3,(H,28,32)(H,29,30)/b20-13-
InChIKey
TWVMZUFJJDHWRA-MOSHPQCFSA-N
Compound name
methyl (Z)-2-acetamido-3-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.16785 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.17513 225.3
[M+Na]+ 575.15707 230.8
[M-H]- 551.16057 226.5
[M+NH4]+ 570.20167 227.9
[M+K]+ 591.13101 225.9
[M+H-H2O]+ 535.16511 216.0
[M+HCOO]- 597.16605 230.0
[M+CH3COO]- 611.18170 250.3
[M+Na-2H]- 573.14252 225.2
[M]+ 552.16730 230.7
[M]- 552.16840 230.7
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.