CID 90657345

Dtdp-4-(methylammonio)-2,3,4,6-tetradeoxy-alpha-d-glucose(1-)

Structural Information

Molecular Formula
C17H29N3O12P2
SMILES
C[C@@H]1[C@H](CC[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)NC
InChI
InChI=1S/C17H29N3O12P2/c1-9-7-20(17(23)19-16(9)22)14-6-12(21)13(30-14)8-28-33(24,25)32-34(26,27)31-15-5-4-11(18-3)10(2)29-15/h7,10-15,18,21H,4-6,8H2,1-3H3,(H,24,25)(H,26,27)(H,19,22,23)/t10-,11+,12+,13-,14-,15-/m1/s1
InChIKey
JRJYBKLGPOKTLS-YXJLRHLOSA-N
Compound name
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,5S,6R)-6-methyl-5-(methylamino)oxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

529.1226 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.12988 211.1
[M+Na]+ 552.11182 211.5
[M-H]- 528.11532 211.9
[M+NH4]+ 547.15642 209.9
[M+K]+ 568.08576 215.3
[M+H-H2O]+ 512.11986 198.4
[M+HCOO]- 574.12080 228.4
[M+CH3COO]- 588.13645 241.2
[M+Na-2H]- 550.09727 220.2
[M]+ 529.12205 207.1
[M]- 529.12315 207.1
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.