CID 356434

Nsc612116

Structural Information

Molecular Formula
C24H25NO8
SMILES
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC(=O)C)OC(=O)C
InChI
InChI=1S/C24H25NO8/c1-12(26)25-18-8-6-15-10-21(32-13(2)27)23(33-14(3)28)24(31-5)22(15)16-7-9-20(30-4)19(29)11-17(16)18/h7,9-11,18H,6,8H2,1-5H3,(H,25,26)
InChIKey
JOXUTUJJDZMYKT-UHFFFAOYSA-N
Compound name
(7-acetamido-2-acetyloxy-1,10-dimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.15802 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.16530 202.3
[M+Na]+ 478.14724 209.1
[M-H]- 454.15074 210.8
[M+NH4]+ 473.19184 212.1
[M+K]+ 494.12118 215.7
[M+H-H2O]+ 438.15528 199.1
[M+HCOO]- 500.15622 218.0
[M+CH3COO]- 514.17187 239.1
[M+Na-2H]- 476.13269 201.1
[M]+ 455.15747 205.8
[M]- 455.15857 205.8
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.