CID 451738

Aztdpdg

Structural Information

Molecular Formula
C45H81N5O14P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C45H81N5O14P2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-42(51)59-34-38(62-43(52)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-60-65(55,56)64-66(57,58)61-36-40-39(48-49-46)32-41(63-40)50-33-37(3)44(53)47-45(50)54/h33,38-41H,4-32,34-36H2,1-3H3,(H,55,56)(H,57,58)(H,47,53,54)/t38-,39+,40-,41-/m1/s1
InChIKey
KOGSOVBCRGVUDZ-LLIMXKFASA-N
Compound name
[(2R)-3-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

977.5255 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.53278 321.7
[M+Na]+ 1000.5147 329.7
[M-H]- 976.51822 328.3
[M+NH4]+ 995.55932 336.4
[M+K]+ 1016.4887 326.3
[M+H-H2O]+ 960.52276 300.0
[M+HCOO]- 1022.5237 334.5
[M+CH3COO]- 1036.5394 320.5
[M+Na-2H]- 998.50017 297.0
[M]+ 977.52495 319.3
[M]- 977.52605 319.3
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

patents stripe