CID 3005170

Nsc679214

Structural Information

Molecular Formula
C30H33N3O11
SMILES
CC1=NC2=C(C=C(C=C2)NC3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)N1C4=CC=C(C=C4)OC
InChI
InChI=1S/C30H33N3O11/c1-15-31-24-12-7-20(13-23(24)30(38)33(15)21-8-10-22(39-6)11-9-21)32-29-28(43-19(5)37)27(42-18(4)36)26(41-17(3)35)25(44-29)14-40-16(2)34/h7-13,25-29,32H,14H2,1-6H3/t25-,26+,27+,28-,29?/m1/s1
InChIKey
RQKBJGKYFGKYMS-LILSDYQESA-N
Compound name
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[[3-(4-methoxyphenyl)-2-methyl-4-oxoquinazolin-6-yl]amino]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

611.2115 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.21878 240.0
[M+Na]+ 634.20072 243.1
[M-H]- 610.20422 248.1
[M+NH4]+ 629.24532 237.7
[M+K]+ 650.17466 245.5
[M+H-H2O]+ 594.20876 227.2
[M+HCOO]- 656.20970 250.9
[M+CH3COO]- 670.22535 269.0
[M+Na-2H]- 632.18617 235.4
[M]+ 611.21095 249.8
[M]- 611.21205 249.8
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.