CID 3056252

Kcnu-m

Structural Information

Molecular Formula
C10H18ClN3O7
SMILES
COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)NC(=O)N(CCCl)N=O)O
InChI
InChI=1S/C10H18ClN3O7/c1-20-9-8(17)6(7(16)5(4-15)21-9)12-10(18)14(13-19)3-2-11/h5-9,15-17H,2-4H2,1H3,(H,12,18)/t5-,6+,7-,8-,9?/m1/s1
InChIKey
VWHYVJAWJZKWMZ-NEIVSKJXSA-N
Compound name
1-(2-chloroethyl)-3-[(2R,3S,4S,5R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

327.0833 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.09058 168.5
[M+Na]+ 350.07252 173.2
[M-H]- 326.07602 171.3
[M+NH4]+ 345.11712 180.6
[M+K]+ 366.04646 173.9
[M+H-H2O]+ 310.08056 162.5
[M+HCOO]- 372.08150 184.4
[M+CH3COO]- 386.09715 211.8
[M+Na-2H]- 348.05797 169.8
[M]+ 327.08275 172.0
[M]- 327.08385 172.0
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

patents stripe