CID 119779

27982-29-2

Structural Information

Molecular Formula
C34H50N2O7S
SMILES
CCCCCCCCCCCCCCCCCC(=O)NC1=CC=CC(=C1)C(=O)CC(=O)NC2=C(C=CC(=C2)S(=O)(=O)O)OC
InChI
InChI=1S/C34H50N2O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-33(38)35-28-20-18-19-27(24-28)31(37)26-34(39)36-30-25-29(44(40,41)42)22-23-32(30)43-2/h18-20,22-25H,3-17,21,26H2,1-2H3,(H,35,38)(H,36,39)(H,40,41,42)
InChIKey
WBRNAYOLDDFLPV-UHFFFAOYSA-N
Compound name
4-methoxy-3-[[3-[3-(octadecanoylamino)phenyl]-3-oxopropanoyl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.33386 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.341136 255.7
[M+Na]+ 653.323078 252.5
[M-H]- 629.326584 257.2
[M+NH4]+ 648.367683 255.1
[M+K]+ 669.297018 247.2
[M+H-H2O]+ 613.331120 244.2
[M+HCOO]- 675.332061 265.9
[M+CH3COO]- 689.347711 267.9
[M+Na-2H]- 651.308526 249.8
[M]+ 630.33331142 265.0
[M]- 630.33440858 265.0
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.