CID 9870538

Rp-64477

Structural Information

Molecular Formula
C29H42N2O3S
SMILES
CCCCCCCCCCOC1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(=O)NCCCC)SC
InChI
InChI=1S/C29H42N2O3S/c1-4-6-8-9-10-11-12-13-21-34-25-17-14-23(15-18-25)29(33)31-26-22-24(16-19-27(26)35-3)28(32)30-20-7-5-2/h14-19,22H,4-13,20-21H2,1-3H3,(H,30,32)(H,31,33)
InChIKey
OZMWNRSILHTVFV-UHFFFAOYSA-N
Compound name
N-butyl-3-[(4-decoxybenzoyl)amino]-4-methylsulfanylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

498.29163 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.29891 228.0
[M+Na]+ 521.28085 236.6
[M+NH4]+ 516.32545 232.7
[M+K]+ 537.25479 225.9
[M-H]- 497.28435 231.7
[M+Na-2H]- 519.26630 231.9
[M]+ 498.29108 230.5
[M]- 498.29218 230.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe