CID 118326

Einecs 253-036-6

Structural Information

Molecular Formula
C31H41NO3
SMILES
CCCC(NC(=O)C1=C(C2=CC=CC=C2C=C1)O)OC3=C(C=C(C=C3)C(C)(C)CC)C(C)(C)CC
InChI
InChI=1S/C31H41NO3/c1-8-13-27(32-29(34)24-18-16-21-14-11-12-15-23(21)28(24)33)35-26-19-17-22(30(4,5)9-2)20-25(26)31(6,7)10-3/h11-12,14-20,27,33H,8-10,13H2,1-7H3,(H,32,34)
InChIKey
YXKKRVMSBXTGPM-UHFFFAOYSA-N
Compound name
N-[1-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

475.30865 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.31593 223.5
[M+Na]+ 498.29787 226.1
[M-H]- 474.30137 228.3
[M+NH4]+ 493.34247 231.4
[M+K]+ 514.27181 221.4
[M+H-H2O]+ 458.30591 214.5
[M+HCOO]- 520.30685 236.5
[M+CH3COO]- 534.32250 244.7
[M+Na-2H]- 496.28332 222.8
[M]+ 475.30810 227.3
[M]- 475.30920 227.3
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

patents stripe