CID 86289137

Dtdp-n-hydroxy-beta-l-evernosamine(2-)

Structural Information

Molecular Formula
C18H31N3O14P2
SMILES
C[C@H]1[C@@H]([C@@](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)(C)NO)OC
InChI
InChI=1S/C18H31N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,20,22,25H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/t10-,11-,12+,13+,14+,15-,18-/m0/s1
InChIKey
SNTNNQMUKUWPMM-JGQKHYKVSA-N
Compound name
[(2R,4S,5R,6S)-4-(hydroxyamino)-5-methoxy-4,6-dimethyloxan-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

1
References

0
Patents

575.1281 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.13538 211.2
[M+Na]+ 598.11732 214.3
[M-H]- 574.12082 207.4
[M+NH4]+ 593.16192 211.1
[M+K]+ 614.09126 208.9
[M+H-H2O]+ 558.12536 199.4
[M+HCOO]- 620.12630 213.6
[M+CH3COO]- 634.14195 248.7
[M+Na-2H]- 596.10277 220.4
[M]+ 575.12755 204.9
[M]- 575.12865 204.9
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.