CID 5351493

7401-82-3

Structural Information

Molecular Formula
C22H42N10O11S
SMILES
CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(/C=N/NC(=S)N)O
InChI
InChI=1S/C22H42N10O11S/c1-5-22(39,4-29-32-21(27)44)16(43-17-9(28-2)13(37)10(34)6(3-33)41-17)18(40-5)42-15-8(31-20(25)26)11(35)7(30-19(23)24)12(36)14(15)38/h4-18,28,33-39H,3H2,1-2H3,(H4,23,24,30)(H4,25,26,31)(H3,27,32,44)/b29-4+
InChIKey
AZZRKPLHAVKKCN-AIFPUMKXSA-N
Compound name
[(E)-[5-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-3-hydroxy-2-methyloxolan-3-yl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.2755 Da
Monoisotopic Mass

-7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.28278 250.4
[M+Na]+ 677.26472 249.2
[M-H]- 653.26822 246.9
[M+NH4]+ 672.30932 251.7
[M+K]+ 693.23866 260.3
[M+H-H2O]+ 637.27276 239.5
[M+HCOO]- 699.27370 252.5
[M+CH3COO]- 713.28935 255.7
[M+Na-2H]- 675.25017 288.6
[M]+ 654.27495 269.6
[M]- 654.27605 269.6
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.