CID 3003993

Nsc618048

Structural Information

Molecular Formula
C32H36N6O8
SMILES
COC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)CCCCCNC4=C(C=C(C=C4)N=[N+]=[N-])[N+](=O)[O-]
InChI
InChI=1S/C32H36N6O8/c1-43-27-14-11-21-22(18-26(27)39)23(12-9-19-16-28(44-2)31(45-3)32(46-4)30(19)21)35-29(40)8-6-5-7-15-34-24-13-10-20(36-37-33)17-25(24)38(41)42/h10-11,13-14,16-18,23,34H,5-9,12,15H2,1-4H3,(H,35,40)
InChIKey
QKEPLNZFLNFEEH-UHFFFAOYSA-N
Compound name
6-(4-azido-2-nitroanilino)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.25946 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.26674 266.3
[M+Na]+ 655.24868 267.3
[M-H]- 631.25218 277.1
[M+NH4]+ 650.29328 268.2
[M+K]+ 671.22262 267.5
[M+H-H2O]+ 615.25672 263.2
[M+HCOO]- 677.25766 285.5
[M+CH3COO]- 691.27331 263.7
[M+Na-2H]- 653.23413 268.1
[M]+ 632.25891 265.1
[M]- 632.26001 265.1
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.