CID 494629

Nsc628120

Structural Information

Molecular Formula
C26H23NO6
SMILES
CCC1CC(=O)C2=C(C1(C#N)C(=O)OC(C)(C)C)C=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C26H23NO6/c1-5-13-10-18(28)20-17(26(13,12-27)24(32)33-25(2,3)4)11-16-19(23(20)31)22(30)15-9-7-6-8-14(15)21(16)29/h6-9,11,13,31H,5,10H2,1-4H3
InChIKey
ZSVSUEBJHBHELI-UHFFFAOYSA-N
Compound name
tert-butyl 1-cyano-2-ethyl-5-hydroxy-4,6,11-trioxo-2,3-dihydrotetracene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.15253 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.15981 212.4
[M+Na]+ 468.14175 224.1
[M-H]- 444.14525 216.3
[M+NH4]+ 463.18635 224.9
[M+K]+ 484.11569 215.5
[M+H-H2O]+ 428.14979 199.8
[M+HCOO]- 490.15073 220.7
[M+CH3COO]- 504.16638 241.3
[M+Na-2H]- 466.12720 213.2
[M]+ 445.15198 210.5
[M]- 445.15308 210.5
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.