CID 6334808

Nsc649586

Structural Information

Molecular Formula
C27H34N7O5
SMILES
CC1=C(C(=CC=C1)C(C)(C)C)NC(=O)/C(=N/NC(=O)C[N+](C)(C)C)/CC2=NC3=C(C=C(C=C3)[N+](=O)[O-])NC2=O
InChI
InChI=1S/C27H33N7O5/c1-16-9-8-10-18(27(2,3)4)24(16)30-26(37)22(31-32-23(35)15-34(5,6)7)14-21-25(36)29-20-13-17(33(38)39)11-12-19(20)28-21/h8-13H,14-15H2,1-7H3,(H2-,29,30,32,35,36,37)/p+1
InChIKey
FCKJIJRBKWAZEO-UHFFFAOYSA-O
Compound name
[2-[(2E)-2-[1-(2-tert-butyl-6-methylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-1-oxopropan-2-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.26215 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.26943 222.2
[M+Na]+ 559.25137 222.8
[M-H]- 535.25487 228.1
[M+NH4]+ 554.29597 223.9
[M+K]+ 575.22531 210.6
[M+H-H2O]+ 519.25941 218.4
[M+HCOO]- 581.26035 239.4
[M+CH3COO]- 595.27600 247.7
[M+Na-2H]- 557.23682 232.6
[M]+ 536.26160 220.5
[M]- 536.26270 220.5
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.