CID 139597669

Ns00079913

Structural Information

Molecular Formula
C28H40N2O9
SMILES
CCCCCCC1C(C(OC(=O)CC(OC1=O)(C)NC(=O)C2=C(C=C(C=C2)NC=O)O)C)OC(=O)CC(C)C
InChI
InChI=1S/C28H40N2O9/c1-6-7-8-9-10-21-25(38-23(33)13-17(2)3)18(4)37-24(34)15-28(5,39-27(21)36)30-26(35)20-12-11-19(29-16-31)14-22(20)32/h11-12,14,16-18,21,25,32H,6-10,13,15H2,1-5H3,(H,29,31)(H,30,35)
InChIKey
WLQPZHLLTDVFOU-UHFFFAOYSA-N
Compound name
[2-[(4-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.2734 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.280676 227.4
[M+Na]+ 571.262618 225.8
[M-H]- 547.266124 225.7
[M+NH4]+ 566.307223 225.8
[M+K]+ 587.236558 224.2
[M+H-H2O]+ 531.270660 217.0
[M+HCOO]- 593.271601 225.8
[M+CH3COO]- 607.287251 225.7
[M+Na-2H]- 569.248066 225.1
[M]+ 548.27285142 225.6
[M]- 548.27394858 225.6
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.