CID 3010220

[(3r,4s,5r,6r)-4,5-diacetoxy-6-[[4-(6-bromo-2-methyl-4-oxo-quinazolin-3-yl)phenyl]carbamothioylamino]tetrahydropyran-3-yl] acetate

Structural Information

Molecular Formula
C27H27BrN4O8S
SMILES
CC1=NC2=C(C=C(C=C2)Br)C(=O)N1C3=CC=C(C=C3)NC(=S)N[C@H]4[C@@H]([C@H]([C@@H](CO4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C27H27BrN4O8S/c1-13-29-21-10-5-17(28)11-20(21)26(36)32(13)19-8-6-18(7-9-19)30-27(41)31-25-24(40-16(4)35)23(39-15(3)34)22(12-37-25)38-14(2)33/h5-11,22-25H,12H2,1-4H3,(H2,30,31,41)/t22-,23+,24-,25-/m1/s1
InChIKey
GOUFGVZHYVXCGB-ZFFYZDHPSA-N
Compound name
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[4-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]carbamothioylamino]oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

646.0733 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.08058 227.6
[M+Na]+ 669.06252 232.6
[M-H]- 645.06602 237.0
[M+NH4]+ 664.10712 228.8
[M+K]+ 685.03646 224.1
[M+H-H2O]+ 629.07056 222.6
[M+HCOO]- 691.07150 233.8
[M+CH3COO]- 705.08715 264.3
[M+Na-2H]- 667.04797 226.5
[M]+ 646.07275 251.1
[M]- 646.07385 251.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.