CID 86289135

Dtdp-2,3,6-trideoxy-3-c-methyl-4-o-methyl-3-nitroso-beta-l-arabino-hexopyranose(2-)

Structural Information

Molecular Formula
C18H29N3O14P2
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)N=O)OC
InChI
InChI=1S/C18H29N3O14P2/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/h7,10-15,22H,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
IKOVYVWEGRIBDT-JGQKHYKVSA-N
Compound name
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,4S,5R,6S)-5-methoxy-4,6-dimethyl-4-nitrosooxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

573.1125 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.11978 210.3
[M+Na]+ 596.10172 213.6
[M-H]- 572.10522 207.0
[M+NH4]+ 591.14632 210.3
[M+K]+ 612.07566 206.8
[M+H-H2O]+ 556.10976 198.6
[M+HCOO]- 618.11070 212.9
[M+CH3COO]- 632.12635 251.1
[M+Na-2H]- 594.08717 219.3
[M]+ 573.11195 204.3
[M]- 573.11305 204.3
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.