CID 3003994

Nsc618049

Structural Information

Molecular Formula
C27H26N4O6
SMILES
COC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)C4=CC=C(C=C4)N=[N+]=[N-]
InChI
InChI=1S/C27H26N4O6/c1-34-22-12-10-18-19(14-21(22)32)20(29-27(33)15-5-8-17(9-6-15)30-31-28)11-7-16-13-23(35-2)25(36-3)26(37-4)24(16)18/h5-6,8-10,12-14,20H,7,11H2,1-4H3,(H,29,33)
InChIKey
QEONJRFORSTWFH-UHFFFAOYSA-N
Compound name
4-azido-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.18524 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.19252 232.6
[M+Na]+ 525.17446 238.5
[M-H]- 501.17796 245.1
[M+NH4]+ 520.21906 240.3
[M+K]+ 541.14840 240.1
[M+H-H2O]+ 485.18250 229.1
[M+HCOO]- 547.18344 253.7
[M+CH3COO]- 561.19909 248.3
[M+Na-2H]- 523.15991 234.8
[M]+ 502.18469 232.6
[M]- 502.18579 232.6
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.