CID 468889

N-(4-(ethylpropoxy)phenyl)(2-((2-(n-(4-(ethylpropoxy)phenyl)carbamoyl)phenyl)disulfanyl)phenyl)formamide

Structural Information

Molecular Formula
C36H40N2O4S2
SMILES
CCC(CC)OC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)OC(CC)CC
InChI
InChI=1S/C36H40N2O4S2/c1-5-27(6-2)41-29-21-17-25(18-22-29)37-35(39)31-13-9-11-15-33(31)43-44-34-16-12-10-14-32(34)36(40)38-26-19-23-30(24-20-26)42-28(7-3)8-4/h9-24,27-28H,5-8H2,1-4H3,(H,37,39)(H,38,40)
InChIKey
QKTXTXNOVKYSQB-UHFFFAOYSA-N
Compound name
N-(4-pentan-3-yloxyphenyl)-2-[[2-[(4-pentan-3-yloxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

628.2429 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.25018 250.4
[M+Na]+ 651.23212 249.5
[M-H]- 627.23562 259.3
[M+NH4]+ 646.27672 250.4
[M+K]+ 667.20606 242.4
[M+H-H2O]+ 611.24016 238.0
[M+HCOO]- 673.24110 258.2
[M+CH3COO]- 687.25675 267.6
[M+Na-2H]- 649.21757 245.8
[M]+ 628.24235 255.7
[M]- 628.24345 255.7
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.