CID 3008871

Ink-20

Structural Information

Molecular Formula
C41H74N6O12PS
SMILES
CCCCCCCCCCCCSCC(COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCCCC(=O)OCC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]
InChI
InChI=1S/C41H73N6O12PS/c1-6-7-8-9-10-11-12-15-18-21-26-61-32-34(29-58-60(52,53)57-25-23-47(3,4)5)54-24-20-17-14-13-16-19-22-38(48)56-31-39(49)55-30-36-35(44-45-42)27-37(59-36)46-28-33(2)40(50)43-41(46)51/h28,34-37H,6-27,29-32H2,1-5H3,(H-,43,50,51,52,53)/p+1/t34?,35-,36+,37+/m0/s1
InChIKey
TVIVNKRCUBFWBO-SYKURQJESA-O
Compound name
2-[[2-[9-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-oxoethoxy]-9-oxononoxy]-3-dodecylsulfanylpropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

905.4823 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.48958 313.3
[M+Na]+ 928.47152 322.7
[M-H]- 904.47502 320.2
[M+NH4]+ 923.51612 327.5
[M+K]+ 944.44546 317.8
[M+H-H2O]+ 888.47956 295.2
[M+HCOO]- 950.48050 329.7
[M+CH3COO]- 964.49615 303.8
[M+Na-2H]- 926.45697 292.4
[M]+ 905.48175 307.8
[M]- 905.48285 307.8
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.