CID 6104890

155637-08-4

Structural Information

Molecular Formula
C34H51N3O7S2
SMILES
CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C\1/C=C(N(C2=C1C=C(C=C2)S(=O)(=O)O)C)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C34H51N3O7S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-45(38,39)36-35-30-26-32(27-19-22-33(43-3)34(24-27)44-4)37(2)31-21-20-28(25-29(30)31)46(40,41)42/h19-22,24-26,36H,5-18,23H2,1-4H3,(H,40,41,42)/b35-30-
InChIKey
OJRFYUBLTOGNAI-GXVXDJONSA-N
Compound name
(4Z)-2-(3,4-dimethoxyphenyl)-4-(hexadecylsulfonylhydrazinylidene)-1-methylquinoline-6-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.31683 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.32411 262.2
[M+Na]+ 700.30605 262.9
[M-H]- 676.30955 264.7
[M+NH4]+ 695.35065 261.0
[M+K]+ 716.27999 255.8
[M+H-H2O]+ 660.31409 250.7
[M+HCOO]- 722.31503 268.3
[M+CH3COO]- 736.33068 276.0
[M+Na-2H]- 698.29150 263.3
[M]+ 677.31628 275.1
[M]- 677.31738 275.1
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.