CID 205576

Brn 3020817

Structural Information

Molecular Formula
C34H40N2O2
SMILES
C1C2CC3(CC1CC(C2)(C3)NC(=O)C4=CC=CC=C4)C56CC7CC(C5)CC(C7)(C6)NC(=O)C8=CC=CC=C8
InChI
InChI=1S/C34H40N2O2/c37-29(27-7-3-1-4-8-27)35-33-17-23-11-24(18-33)14-31(13-23,21-33)32-15-25-12-26(16-32)20-34(19-25,22-32)36-30(38)28-9-5-2-6-10-28/h1-10,23-26H,11-22H2,(H,35,37)(H,36,38)
InChIKey
CLUZPVYSIONJGB-UHFFFAOYSA-N
Compound name
N-[3-(3-benzamido-1-adamantyl)-1-adamantyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.309 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.31628 185.4
[M+Na]+ 531.29822 176.2
[M-H]- 507.30172 177.8
[M+NH4]+ 526.34282 201.4
[M+K]+ 547.27216 169.6
[M+H-H2O]+ 491.30626 162.0
[M+HCOO]- 553.30720 173.3
[M+CH3COO]- 567.32285 183.0
[M+Na-2H]- 529.28367 192.8
[M]+ 508.30845 178.8
[M]- 508.30955 178.8
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.