CID 496802

Nsc699351

Structural Information

Molecular Formula
C22H31N5O9
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)CCN(C[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)O)O
InChI
InChI=1S/C22H31N5O9/c1-11-7-26(21(32)23-19(11)30)17-5-13(16(10-28)36-17)3-4-25(34)9-15-14(29)6-18(35-15)27-8-12(2)20(31)24-22(27)33/h7-8,13-18,28-29,34H,3-6,9-10H2,1-2H3,(H,23,30,32)(H,24,31,33)/t13-,14-,15+,16+,17+,18+/m0/s1
InChIKey
DBSPGNIYWOHJEM-DWMDIXPDSA-N
Compound name
1-[(2R,4S,5S)-4-[2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]amino]ethyl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.2122 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.21948 218.2
[M+Na]+ 532.20142 223.7
[M-H]- 508.20492 224.2
[M+NH4]+ 527.24602 217.0
[M+K]+ 548.17536 221.3
[M+H-H2O]+ 492.20946 209.2
[M+HCOO]- 554.21040 226.8
[M+CH3COO]- 568.22605 240.5
[M+Na-2H]- 530.18687 210.2
[M]+ 509.21165 219.7
[M]- 509.21275 219.7
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.