CID 13397715

95461-33-9

Structural Information

Molecular Formula
C20H36Br2N4O2
SMILES
CC(CBr)C(=O)N1CC[N+]2(CC1)CC[N+]3(CCN(CC3)C(=O)C(C)CBr)CC2
InChI
InChI=1S/C20H36Br2N4O2/c1-17(15-21)19(27)23-3-7-25(8-4-23)11-13-26(14-12-25)9-5-24(6-10-26)20(28)18(2)16-22/h17-18H,3-16H2,1-2H3/q+2
InChIKey
VAGDVDQGFIVZCH-UHFFFAOYSA-N
Compound name
3-bromo-1-[12-(3-bromo-2-methylpropanoyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-2-methylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.1205 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.12778 197.3
[M+Na]+ 545.10972 199.7
[M-H]- 521.11322 200.9
[M+NH4]+ 540.15432 207.6
[M+K]+ 561.08366 178.2
[M+H-H2O]+ 505.11776 208.0
[M+HCOO]- 567.11870 196.5
[M+CH3COO]- 581.13435 222.5
[M+Na-2H]- 543.09517 199.9
[M]+ 522.11995 221.9
[M]- 522.12105 221.9
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.