CID 71587977

1329613-31-1

Structural Information

Molecular Formula
C27H34N2O7
SMILES
CCCC(=O)NC1=CC(=C(C=C1)OCC(COC2=C(C=C(C=C2)NC(=O)CCC)C(=O)C)O)C(=O)C
InChI
InChI=1S/C27H34N2O7/c1-5-7-26(33)28-19-9-11-24(22(13-19)17(3)30)35-15-21(32)16-36-25-12-10-20(14-23(25)18(4)31)29-27(34)8-6-2/h9-14,21,32H,5-8,15-16H2,1-4H3,(H,28,33)(H,29,34)
InChIKey
DSBONHQVMSZXNU-UHFFFAOYSA-N
Compound name
N-[3-acetyl-4-[3-[2-acetyl-4-(butanoylamino)phenoxy]-2-hydroxypropoxy]phenyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.2366 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.24388 220.7
[M+Na]+ 521.22582 227.1
[M+NH4]+ 516.27042 221.7
[M+K]+ 537.19976 224.1
[M-H]- 497.22932 220.8
[M+Na-2H]- 519.21127 221.7
[M]+ 498.23605 220.9
[M]- 498.23715 220.9
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.