CID 3062543

Brn 6453865

Structural Information

Molecular Formula
C13H22Cl2N6O7
SMILES
CO[C@@H]1C[C@H]([C@@H]([C@H](O1)CNC(=O)N(CCCl)N=O)O)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C13H22Cl2N6O7/c1-27-10-6-8(17-13(24)21(19-26)5-3-15)11(22)9(28-10)7-16-12(23)20(18-25)4-2-14/h8-11,22H,2-7H2,1H3,(H,16,23)(H,17,24)/t8-,9-,10+,11+/m1/s1
InChIKey
PQBFTBGFFUDOCM-ZNSHCXBVSA-N
Compound name
1-(2-chloroethyl)-3-[[(2R,3S,4R,6S)-4-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-hydroxy-6-methoxyoxan-2-yl]methyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.0927 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.09998 199.3
[M+Na]+ 467.08192 201.4
[M-H]- 443.08542 206.2
[M+NH4]+ 462.12652 208.4
[M+K]+ 483.05586 203.8
[M+H-H2O]+ 427.08996 192.0
[M+HCOO]- 489.09090 216.7
[M+CH3COO]- 503.10655 246.9
[M+Na-2H]- 465.06737 199.7
[M]+ 444.09215 207.0
[M]- 444.09325 207.0
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.