CID 86542

17304-65-3

Structural Information

Molecular Formula
C41H53N3O8
SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)N(C(CC(=O)NC2=CC(=C(C=C2)OC)NC(=O)CC(=O)C3=CC=C(C=C3)OC)C(=O)O)C(=O)C
InChI
InChI=1S/C41H53N3O8/c1-5-6-7-8-9-10-11-12-13-14-15-30-16-21-33(22-17-30)44(29(2)45)36(41(49)50)27-39(47)42-32-20-25-38(52-4)35(26-32)43-40(48)28-37(46)31-18-23-34(51-3)24-19-31/h16-26,36H,5-15,27-28H2,1-4H3,(H,42,47)(H,43,48)(H,49,50)
InChIKey
JNRIODYOJBONQO-UHFFFAOYSA-N
Compound name
2-(N-acetyl-4-dodecylanilino)-4-[4-methoxy-3-[[3-(4-methoxyphenyl)-3-oxopropanoyl]amino]anilino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

715.38324 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.39052 278.1
[M+Na]+ 738.37246 272.0
[M-H]- 714.37596 283.9
[M+NH4]+ 733.41706 257.9
[M+K]+ 754.34640 271.6
[M+H-H2O]+ 698.38050 264.4
[M+HCOO]- 760.38144 292.3
[M+CH3COO]- 774.39709 293.2
[M+Na-2H]- 736.35791 267.3
[M]+ 715.38269 285.7
[M]- 715.38379 285.7
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.