CID 6475483

Gla-azt

Structural Information

Molecular Formula
C28H41N5O5
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]
InChI
InChI=1S/C28H41N5O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(34)37-21-24-23(31-32-29)19-25(38-24)33-20-22(2)27(35)30-28(33)36/h7-8,10-11,13-14,20,23-25H,3-6,9,12,15-19,21H2,1-2H3,(H,30,35,36)/b8-7-,11-10-,14-13-/t23-,24+,25+/m0/s1
InChIKey
AISFDVKEOJAILF-ANMQVIKESA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.3108 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.31808 237.6
[M+Na]+ 550.30002 238.8
[M-H]- 526.30352 241.7
[M+NH4]+ 545.34462 240.4
[M+K]+ 566.27396 227.4
[M+H-H2O]+ 510.30806 230.4
[M+HCOO]- 572.30900 257.5
[M+CH3COO]- 586.32465 246.9
[M+Na-2H]- 548.28547 235.3
[M]+ 527.31025 240.1
[M]- 527.31135 240.1
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.