CID 471089

Nsc665356

Structural Information

Molecular Formula
C28H39N5O6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCOC3=CC=CC=C3)N=[N+]=[N-]
InChI
InChI=1S/C28H39N5O6/c1-21-19-33(28(36)30-27(21)35)25-18-23(31-32-29)24(39-25)20-38-26(34)16-12-7-5-3-2-4-6-8-13-17-37-22-14-10-9-11-15-22/h9-11,14-15,19,23-25H,2-8,12-13,16-18,20H2,1H3,(H,30,35,36)/t23-,24+,25+/m0/s1
InChIKey
YGWNVEZCIFFZHS-ISJGIBHGSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 12-phenoxydodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

541.29004 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.29732 235.7
[M+Na]+ 564.27926 236.1
[M-H]- 540.28276 243.2
[M+NH4]+ 559.32386 237.0
[M+K]+ 580.25320 227.0
[M+H-H2O]+ 524.28730 226.9
[M+HCOO]- 586.28824 256.2
[M+CH3COO]- 600.30389 249.3
[M+Na-2H]- 562.26471 235.9
[M]+ 541.28949 239.0
[M]- 541.29059 239.0
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.