CID 23628523

Dtdp-beta-l-rhodosamine(1-)

Structural Information

Molecular Formula
C18H31N3O13P2
SMILES
C[C@H]1[C@H]([C@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N(C)C)O
InChI
InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11-,12-,13+,14+,15+,16+/m0/s1
InChIKey
XPIWJCQKSXFPJI-WYVHVMBXSA-N
Compound name
[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1
Patents

559.13324 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.14052 216.8
[M+Na]+ 582.12246 219.7
[M-H]- 558.12596 213.6
[M+NH4]+ 577.16706 216.9
[M+K]+ 598.09640 214.8
[M+H-H2O]+ 542.13050 204.5
[M+HCOO]- 604.13144 219.3
[M+CH3COO]- 618.14709 249.1
[M+Na-2H]- 580.10791 226.1
[M]+ 559.13269 213.4
[M]- 559.13379 213.4
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.