CID 54719303

Nsc630811

Structural Information

Molecular Formula
C21H25N3O12
SMILES
CC1=C(C2=C(N=C(N(C2=O)C)OC)N(C1=O)O[C@H]3C([C@H](C(CO3)OC(=O)C)OC(=O)C)OC(=O)C)O
InChI
InChI=1S/C21H25N3O12/c1-8-14(28)13-17(22-21(31-6)23(5)19(13)30)24(18(8)29)36-20-16(35-11(4)27)15(34-10(3)26)12(7-32-20)33-9(2)25/h12,15-16,20,28H,7H2,1-6H3/t12?,15-,16?,20-/m0/s1
InChIKey
CKBVJADOZLQZSN-PPIWCFSDSA-N
Compound name
[(4S,6S)-4,5-diacetyloxy-6-(5-hydroxy-2-methoxy-3,6-dimethyl-4,7-dioxopyrido[2,3-d]pyrimidin-8-yl)oxyoxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.14383 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.15111 208.1
[M+Na]+ 534.13305 215.8
[M-H]- 510.13655 212.1
[M+NH4]+ 529.17765 209.4
[M+K]+ 550.10699 218.4
[M+H-H2O]+ 494.14109 198.0
[M+HCOO]- 556.14203 218.4
[M+CH3COO]- 570.15768 246.1
[M+Na-2H]- 532.11850 205.2
[M]+ 511.14328 219.9
[M]- 511.14438 219.9
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.