CID 479311

Nsc704063

Structural Information

Molecular Formula
C60H97N11O17P2
SMILES
CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2CC[C@H](O2)COP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=CC(=NC4=O)NC(=O)CCCCCCCCCCCCCCC)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=C(C(=O)NC6=O)C)N=[N+]=[N-]
InChI
InChI=1S/C60H97N11O17P2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-52(72)62-50-34-36-69(58(75)64-50)54-33-32-45(85-54)41-82-89(78,79)83-43-49-47(88-90(80,81)84-42-48-46(67-68-61)38-55(86-48)71-40-44(3)57(74)66-60(71)77)39-56(87-49)70-37-35-51(65-59(70)76)63-53(73)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-37,40,45-49,54-56H,4-33,38-39,41-43H2,1-3H3,(H,78,79)(H,80,81)(H,66,74,77)(H,62,64,72,75)(H,63,65,73,76)/t45-,46-,47-,48+,49+,54+,55+,56+/m0/s1
InChIKey
ZVYFFJCWJIOBMF-QRAPRBFNSA-N
Compound name
[(2R,3S,5R)-3-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl [(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1305.6539 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1306.6612 338.1
[M+Na]+ 1328.6431 341.4
[M-H]- 1304.6466 337.1
[M+NH4]+ 1323.6877 339.5
[M+K]+ 1344.6171 337.0
[M+H-H2O]+ 1288.6512 323.8
[M+HCOO]- 1350.6521 338.7
[M+CH3COO]- 1364.6678 339.9
[M+Na-2H]- 1326.6286 354.0
[M]+ 1305.6534 357.2
[M]- 1305.6544 357.2
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.