CID 433272

Nsc326643

Structural Information

Molecular Formula
C13H23Cl2N2O6P
SMILES
CC1(OCC2C(O1)C3C(O2)(NP(=O)(O3)N(CCCl)CCCl)CO)C
InChI
InChI=1S/C13H23Cl2N2O6P/c1-12(2)20-7-9-10(22-12)11-13(8-18,21-9)16-24(19,23-11)17(5-3-14)6-4-15/h9-11,18H,3-8H2,1-2H3,(H,16,19)
InChIKey
RAVBQBANJNGDDK-UHFFFAOYSA-N
Compound name
[4-[bis(2-chloroethyl)amino]-11,11-dimethyl-4-oxo-3,7,10,12-tetraoxa-5-aza-4lambda5-phosphatricyclo[6.4.0.02,6]dodecan-6-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.06708 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.07436 182.5
[M+Na]+ 427.05630 189.5
[M-H]- 403.05980 185.2
[M+NH4]+ 422.10090 198.7
[M+K]+ 443.03024 189.7
[M+H-H2O]+ 387.06434 179.0
[M+HCOO]- 449.06528 189.3
[M+CH3COO]- 463.08093 217.1
[M+Na-2H]- 425.04175 184.8
[M]+ 404.06653 189.1
[M]- 404.06763 189.1
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.