CID 462374

Nsc 18702

Structural Information

Molecular Formula
C22H42N8O12
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(C)C=N)(CO)O
InChI
InChI=1S/C22H42N8O12/c1-6-22(38,4-32)17(42-18-10(30(2)5-23)14(36)11(33)7(3-31)40-18)19(39-6)41-16-9(29-21(26)27)12(34)8(28-20(24)25)13(35)15(16)37/h5-19,23,31-38H,3-4H2,1-2H3,(H4,24,25,28)(H4,26,27,29)
InChIKey
NILIZBVATKKSNN-UHFFFAOYSA-N
Compound name
N-[2-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-N-methylmethanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.29224 Da
Monoisotopic Mass

-8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.29952 238.3
[M+Na]+ 633.28146 236.0
[M-H]- 609.28496 234.2
[M+NH4]+ 628.32606 238.7
[M+K]+ 649.25540 246.0
[M+H-H2O]+ 593.28950 226.9
[M+HCOO]- 655.29044 240.0
[M+CH3COO]- 669.30609 243.6
[M+Na-2H]- 631.26691 274.1
[M]+ 610.29169 250.7
[M]- 610.29279 250.7
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.