CID 3061206

Lu 16-022

Structural Information

Molecular Formula
C23H31ClN4O2
SMILES
CC(CC(CNC(=O)N(CCCl)N=O)(C1=CC=CC=C1)C2=CC=CC=C2)CN(C)C
InChI
InChI=1S/C23H31ClN4O2/c1-19(17-27(2)3)16-23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-25-22(29)28(26-30)15-14-24/h4-13,19H,14-18H2,1-3H3,(H,25,29)
InChIKey
HVRKBMKIFXIHBP-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[5-(dimethylamino)-4-methyl-2,2-diphenylpentyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

430.21356 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.22084 208.2
[M+Na]+ 453.20278 209.2
[M-H]- 429.20628 217.1
[M+NH4]+ 448.24738 218.7
[M+K]+ 469.17672 206.9
[M+H-H2O]+ 413.21082 198.2
[M+HCOO]- 475.21176 228.8
[M+CH3COO]- 489.22741 244.5
[M+Na-2H]- 451.18823 210.1
[M]+ 430.21301 214.0
[M]- 430.21411 214.0
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