CID 387401

Nsc681151

Structural Information

Molecular Formula
C24H25NO4
SMILES
C1C2CC3CC1CC(C2)(C3)OC(=O)C4=CC=C(C=C4)NCC5=CC(=O)C=CC5=O
InChI
InChI=1S/C24H25NO4/c26-21-5-6-22(27)19(10-21)14-25-20-3-1-18(2-4-20)23(28)29-24-11-15-7-16(12-24)9-17(8-15)13-24/h1-6,10,15-17,25H,7-9,11-14H2
InChIKey
TXXUWUFMSLQMBL-UHFFFAOYSA-N
Compound name
1-adamantyl 4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

391.17834 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.18562 185.8
[M+Na]+ 414.16756 185.7
[M-H]- 390.17106 186.0
[M+NH4]+ 409.21216 202.6
[M+K]+ 430.14150 181.5
[M+H-H2O]+ 374.17560 175.1
[M+HCOO]- 436.17654 191.1
[M+CH3COO]- 450.19219 191.3
[M+Na-2H]- 412.15301 193.1
[M]+ 391.17779 185.7
[M]- 391.17889 185.7
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

patents stripe