CID 5238222

Nsc662436

Structural Information

Molecular Formula
C26H26BrN5O6
SMILES
C1C2CC3CC1CC(C2)(C3)N=C(C(=O)C(C(=O)C4=CC=CC=C4)Br)NNC5=C(C=C(C=C5)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C26H26BrN5O6/c27-22(23(33)18-4-2-1-3-5-18)24(34)25(28-26-12-15-8-16(13-26)10-17(9-15)14-26)30-29-20-7-6-19(31(35)36)11-21(20)32(37)38/h1-7,11,15-17,22,29H,8-10,12-14H2,(H,28,30)
InChIKey
QYEDGIXYKFCJQL-UHFFFAOYSA-N
Compound name
N'-(1-adamantyl)-3-bromo-N-(2,4-dinitroanilino)-2,4-dioxo-4-phenylbutanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.1066 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.11388 207.2
[M+Na]+ 606.09582 199.9
[M-H]- 582.09932 207.7
[M+NH4]+ 601.14042 215.4
[M+K]+ 622.06976 186.5
[M+H-H2O]+ 566.10386 209.2
[M+HCOO]- 628.10480 211.9
[M+CH3COO]- 642.12045 249.0
[M+Na-2H]- 604.08127 218.2
[M]+ 583.10605 219.7
[M]- 583.10715 219.7
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.