CID 474372

Nsc656720

Structural Information

Molecular Formula
C21H33BrN2O6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCCCCCCCBr)O
InChI
InChI=1S/C21H33BrN2O6/c1-15-13-24(21(28)23-20(15)27)18-12-16(25)17(30-18)14-29-19(26)10-8-6-4-2-3-5-7-9-11-22/h13,16-18,25H,2-12,14H2,1H3,(H,23,27,28)/t16-,17+,18+/m0/s1
InChIKey
MAFJDUCKJXASOV-RCCFBDPRSA-N
Compound name
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 11-bromoundecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.1522 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.15948 207.9
[M+Na]+ 511.14142 215.1
[M-H]- 487.14492 211.5
[M+NH4]+ 506.18602 216.1
[M+K]+ 527.11536 203.2
[M+H-H2O]+ 471.14946 204.8
[M+HCOO]- 533.15040 219.6
[M+CH3COO]- 547.16605 228.0
[M+Na-2H]- 509.12687 204.6
[M]+ 488.15165 230.9
[M]- 488.15275 230.9
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.