CID 5388308

Nsc634669

Structural Information

Molecular Formula
C33H38N4O6
SMILES
CC1=C([N+](=O)C2=C(N1[O-])C=CC(=C2)OC)C(=O)C/C(=N\OCCCC3=CC=CC=C3)/C(=O)NC45CC6CC(C4)CC(C6)C5
InChI
InChI=1S/C33H38N4O6/c1-21-31(37(41)29-16-26(42-2)10-11-28(29)36(21)40)30(38)17-27(35-43-12-6-9-22-7-4-3-5-8-22)32(39)34-33-18-23-13-24(19-33)15-25(14-23)20-33/h3-5,7-8,10-11,16,23-25H,6,9,12-15,17-20H2,1-2H3,(H,34,39)/b35-27+
InChIKey
URFXYOWSZSPHDX-ROMHNNFLSA-N
Compound name
(2E)-N-(1-adamantyl)-4-(7-methoxy-3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-4-oxo-2-(3-phenylpropoxyimino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.2791 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.28638 225.5
[M+Na]+ 609.26832 219.7
[M-H]- 585.27182 222.2
[M+NH4]+ 604.31292 230.3
[M+K]+ 625.24226 212.7
[M+H-H2O]+ 569.27636 214.6
[M+HCOO]- 631.27730 224.8
[M+CH3COO]- 645.29295 260.6
[M+Na-2H]- 607.25377 233.3
[M]+ 586.27855 226.7
[M]- 586.27965 226.7
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.