CID 3059532

76727-00-9

Structural Information

Molecular Formula
C24H33Cl2N3O4
SMILES
C1CCC2(CC1)OCC(CO2)(CO)NC(=O)C(CC3=CC=C(C=C3)N(CCCl)CCCl)C#N
InChI
InChI=1S/C24H33Cl2N3O4/c25-10-12-29(13-11-26)21-6-4-19(5-7-21)14-20(15-27)22(31)28-23(16-30)17-32-24(33-18-23)8-2-1-3-9-24/h4-7,20,30H,1-3,8-14,16-18H2,(H,28,31)
InChIKey
CSYHFMCPSLCOAJ-UHFFFAOYSA-N
Compound name
3-[4-[bis(2-chloroethyl)amino]phenyl]-2-cyano-N-[3-(hydroxymethyl)-1,5-dioxaspiro[5.5]undecan-3-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.1848 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.19208 213.9
[M+Na]+ 520.17402 221.7
[M+NH4]+ 515.21862 218.5
[M+K]+ 536.14796 209.3
[M-H]- 496.17752 212.4
[M+Na-2H]- 518.15947 216.2
[M]+ 497.18425 214.3
[M]- 497.18535 214.3
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.