CID 456522

1-(5'-azido-2',3'-o-cyclohexylidine-5'-deoxy-. beta.-d-allofuranuronosyl)-uracil

Structural Information

Molecular Formula
C22H35N5O9
SMILES
CCCCC(C(=O)NC([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)C(=O)OC(=O)C(CC(C)C)N)N
InChI
InChI=1S/C22H35N5O9/c1-4-5-6-11(23)18(31)26-14(21(33)36-20(32)12(24)9-10(2)3)17-15(29)16(30)19(35-17)27-8-7-13(28)25-22(27)34/h7-8,10-12,14-17,19,29-30H,4-6,9,23-24H2,1-3H3,(H,26,31)(H,25,28,34)/t11?,12?,14?,15-,16+,17+,19+/m0/s1
InChIKey
IXDCHVXTYMITNY-GFGWIOQFSA-N
Compound name
[2-(2-aminohexanoylamino)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetyl] 2-amino-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

513.24347 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.25075 219.3
[M+Na]+ 536.23269 218.4
[M-H]- 512.23619 219.2
[M+NH4]+ 531.27729 219.3
[M+K]+ 552.20663 219.9
[M+H-H2O]+ 496.24073 210.5
[M+HCOO]- 558.24167 228.4
[M+CH3COO]- 572.25732 249.3
[M+Na-2H]- 534.21814 242.9
[M]+ 513.24292 218.0
[M]- 513.24402 218.0
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

No patent data available for this compound.