CID 494050

Nsc 83956

Structural Information

Molecular Formula
C21H24N6O6
SMILES
C1=CC=C(C=C1)NNC2=C(N(C(=O)NC2=O)[C@@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)NNC4=CC=CC=C4
InChI
InChI=1S/C21H24N6O6/c28-11-14-16(29)17(30)20(33-14)27-18(26-24-13-9-5-2-6-10-13)15(19(31)22-21(27)32)25-23-12-7-3-1-4-8-12/h1-10,14,16-17,20,23-26,28-30H,11H2,(H,22,31,32)/t14-,16-,17-,20-/m0/s1
InChIKey
GGTHPPLAVIJDAZ-VERUCKTNSA-N
Compound name
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-bis(2-phenylhydrazinyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.17572 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.18300 200.1
[M+Na]+ 479.16494 204.0
[M-H]- 455.16844 207.1
[M+NH4]+ 474.20954 202.0
[M+K]+ 495.13888 199.5
[M+H-H2O]+ 439.17298 189.0
[M+HCOO]- 501.17392 218.2
[M+CH3COO]- 515.18957 236.0
[M+Na-2H]- 477.15039 202.4
[M]+ 456.17517 196.5
[M]- 456.17627 196.5
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.