CID 491501

2-[(8-{[6-{[4-chlorobenzyl)amino]carbonyl}-9-(4-morpholinylmethyl)-7-oxo-2,3-dihydro-7h-[1,4]oxazino[2,3,4-ij]quinolin-2-yl]methoxy}-8-oxooctanoyl)(methyl)amino]ethanesulfonic acid

Structural Information

Molecular Formula
C36H45ClN4O10S
SMILES
CN(CCS(=O)(=O)O)C(=O)CCCCCCC(=O)OCC1CN2C=C(C(=O)C3=C2C(=CC(=C3)CN4CCOCC4)O1)C(=O)NCC5=CC=C(C=C5)Cl
InChI
InChI=1S/C36H45ClN4O10S/c1-39(14-17-52(46,47)48)32(42)6-4-2-3-5-7-33(43)50-24-28-22-41-23-30(36(45)38-20-25-8-10-27(37)11-9-25)35(44)29-18-26(19-31(51-28)34(29)41)21-40-12-15-49-16-13-40/h8-11,18-19,23,28H,2-7,12-17,20-22,24H2,1H3,(H,38,45)(H,46,47,48)
InChIKey
VTUWOOHUTUZWFZ-UHFFFAOYSA-N
Compound name
2-[[8-[[11-[(4-chlorophenyl)methylcarbamoyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-3-yl]methoxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

760.2545 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.26178 267.4
[M+Na]+ 783.24372 264.0
[M-H]- 759.24722 272.8
[M+NH4]+ 778.28832 259.1
[M+K]+ 799.21766 265.1
[M+H-H2O]+ 743.25176 256.1
[M+HCOO]- 805.25270 263.5
[M+CH3COO]- 819.26835 291.0
[M+Na-2H]- 781.22917 267.6
[M]+ 760.25395 277.8
[M]- 760.25505 277.8
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