CID 5326911

(3aalpha,4alpha,7alpha,7aalpha)- 3a,4,7,7a-tetrahydro-2-(4-nitro-1-naphthalenyl)-4,7-ethano-1h-isoindole-1,3(2h)-dione

Structural Information

Molecular Formula
C20H18N2O4
SMILES
C1CC2CCC1[C@H]3[C@@H]2C(=O)N(C3=O)C4=CC=C(C5=CC=CC=C54)[N+](=O)[O-]
InChI
InChI=1S/C20H18N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-4,9-12,17-18H,5-8H2/t11?,12?,17-,18+
InChIKey
DEJXHCDDTLTVNB-RQRATOPWSA-N
Compound name
(2R,6S)-4-(4-nitronaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

350.12665 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13393 170.7
[M+Na]+ 373.11587 173.2
[M-H]- 349.11937 172.4
[M+NH4]+ 368.16047 187.7
[M+K]+ 389.08981 164.6
[M+H-H2O]+ 333.12391 166.4
[M+HCOO]- 395.12485 179.7
[M+CH3COO]- 409.14050 214.8
[M+Na-2H]- 371.10132 177.9
[M]+ 350.12610 169.1
[M]- 350.12720 169.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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