CID 356433

Nsc612115

Structural Information

Molecular Formula
C24H27NO8
SMILES
CCOC(=O)OC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)OC)NC(=O)C)OC)OC
InChI
InChI=1S/C24H27NO8/c1-6-32-24(28)33-20-11-14-7-9-17(25-13(2)26)16-12-18(27)19(29-3)10-8-15(16)21(14)23(31-5)22(20)30-4/h8,10-12,17H,6-7,9H2,1-5H3,(H,25,26)
InChIKey
YLBOJVNAUCVADO-UHFFFAOYSA-N
Compound name
(7-acetamido-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.17368 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.18096 204.4
[M+Na]+ 480.16290 211.1
[M-H]- 456.16640 212.8
[M+NH4]+ 475.20750 214.2
[M+K]+ 496.13684 217.5
[M+H-H2O]+ 440.17094 200.9
[M+HCOO]- 502.17188 220.6
[M+CH3COO]- 516.18753 238.8
[M+Na-2H]- 478.14835 203.9
[M]+ 457.17313 208.8
[M]- 457.17423 208.8
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.