CID 377615

11,11'-dithiobis(n-vanillylundecanamide)

Structural Information

Molecular Formula
C38H60N2O6S2
SMILES
COC1=C(C=CC(=C1)CNC(=O)CCCCCCCCCCSSCCCCCCCCCCC(=O)NCC2=CC(=C(C=C2)O)OC)O
InChI
InChI=1S/C38H60N2O6S2/c1-45-35-27-31(21-23-33(35)41)29-39-37(43)19-15-11-7-3-5-9-13-17-25-47-48-26-18-14-10-6-4-8-12-16-20-38(44)40-30-32-22-24-34(42)36(28-32)46-2/h21-24,27-28,41-42H,3-20,25-26,29-30H2,1-2H3,(H,39,43)(H,40,44)
InChIKey
ZQLIHLFWNQYXJE-UHFFFAOYSA-N
Compound name
N-[(4-hydroxy-3-methoxyphenyl)methyl]-11-[[11-[(4-hydroxy-3-methoxyphenyl)methylamino]-11-oxoundecyl]disulfanyl]undecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.3893 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.39658 266.8
[M+Na]+ 727.37852 261.0
[M-H]- 703.38202 265.1
[M+NH4]+ 722.42312 263.2
[M+K]+ 743.35246 252.3
[M+H-H2O]+ 687.38656 254.6
[M+HCOO]- 749.38750 270.6
[M+CH3COO]- 763.40315 278.8
[M+Na-2H]- 725.36397 258.6
[M]+ 704.38875 278.1
[M]- 704.38985 278.1
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.