CID 494967

Nsc639749

Structural Information

Molecular Formula
C28H26Br2N2O11
SMILES
CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)N2C3=C(C=C(C=C3Br)Br)C(=O)N(C2=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C28H26Br2N2O11/c1-13(33)39-12-21-23(40-14(2)34)24(41-15(3)35)25(42-16(4)36)27(43-21)32-22-19(10-17(29)11-20(22)30)26(37)31(28(32)38)18-8-6-5-7-9-18/h5-11,21,23-25,27H,12H2,1-4H3/t21-,23+,24+,25-,27+/m1/s1
InChIKey
RDTCOQAOMGCRCZ-VGCAIQGHSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(6,8-dibromo-2,4-dioxo-3-phenylquinazolin-1-yl)oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

723.99036 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.99764 215.3
[M+Na]+ 746.97958 220.0
[M-H]- 722.98308 224.5
[M+NH4]+ 742.02418 216.8
[M+K]+ 762.95352 211.5
[M+H-H2O]+ 706.98762 218.7
[M+HCOO]- 768.98856 220.5
[M+CH3COO]- 783.00421 265.0
[M+Na-2H]- 744.96503 212.7
[M]+ 723.98981 254.8
[M]- 723.99091 254.8
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

No patent data available for this compound.