CID 49767012

Nsc687375

Structural Information

Molecular Formula
C26H46N6O3
SMILES
CCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1C)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]
InChI
InChI=1S/C26H46N6O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-25-21(2)19-32(26(34)29-25)24-18-22(30-31-27)23(20-33)35-24/h19,22-24,33H,3-18,20H2,1-2H3,(H,28,29,34)/t22-,23+,24+/m0/s1
InChIKey
HVBKPVFZPXMLAW-RBZQAINGSA-N
Compound name
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-4-(hexadecylamino)-5-methylpyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.36313 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.37041 228.4
[M+Na]+ 513.35235 228.7
[M-H]- 489.35585 232.5
[M+NH4]+ 508.39695 232.9
[M+K]+ 529.32629 219.0
[M+H-H2O]+ 473.36039 220.8
[M+HCOO]- 535.36133 249.7
[M+CH3COO]- 549.37698 247.7
[M+Na-2H]- 511.33780 228.6
[M]+ 490.36258 231.4
[M]- 490.36368 231.4
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.