CID 6334862

Nsc 22941

Structural Information

Molecular Formula
C21H39N8O13
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)N[N+](=O)C)(C=O)O
InChI
InChI=1S/C21H39N8O13/c1-5-21(37,4-31)16(42-17-9(28-29(2)38)13(35)10(32)6(3-30)40-17)18(39-5)41-15-8(27-20(24)25)11(33)7(26-19(22)23)12(34)14(15)36/h4-18,30,32-37H,3H2,1-2H3,(H,28,38)(H4,22,23,26)(H4,24,25,27)/q+1
InChIKey
JWHILTCWCXLUQT-UHFFFAOYSA-N
Compound name
[[2-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-methyl-oxoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

611.2637 Da
Monoisotopic Mass

-7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.27098 237.2
[M+Na]+ 634.25292 236.4
[M-H]- 610.25642 233.0
[M+NH4]+ 629.29752 238.7
[M+K]+ 650.22686 245.3
[M+H-H2O]+ 594.26096 227.3
[M+HCOO]- 656.26190 240.0
[M+CH3COO]- 670.27755 243.7
[M+Na-2H]- 632.23837 274.7
[M]+ 611.26315 260.3
[M]- 611.26425 260.3
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.