CID 3049967

4,6-bis(2-glucosylhydrazino)-7h-pyrimido(4,5-b)(1,4)thiazine

Structural Information

Molecular Formula
C18H29N7O10S
SMILES
C1C(=NC2=C(N=CN=C2S1)NN[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NN[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C18H29N7O10S/c26-1-5-9(28)11(30)13(32)16(34-5)24-22-7-3-36-18-8(21-7)15(19-4-20-18)23-25-17-14(33)12(31)10(29)6(2-27)35-17/h4-6,9-14,16-17,24-33H,1-3H2,(H,21,22)(H,19,20,23)/t5-,6-,9-,10-,11+,12+,13-,14-,16-,17-/m1/s1
InChIKey
RVBMTRPFXQZFOS-MMAGKWQESA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]-7H-pyrimido[4,5-b][1,4]thiazin-6-yl]hydrazinyl]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.1697 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.17698 221.3
[M+Na]+ 558.15892 222.6
[M-H]- 534.16242 209.3
[M+NH4]+ 553.20352 220.2
[M+K]+ 574.13286 222.4
[M+H-H2O]+ 518.16696 210.0
[M+HCOO]- 580.16790 222.2
[M+CH3COO]- 594.18355 226.5
[M+Na-2H]- 556.14437 241.2
[M]+ 535.16915 232.1
[M]- 535.17025 232.1
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.