CID 505729

4-[[4-(2-cyclopentyl-1,1-dimethyl-ethoxy)-3,4-dioxo-butanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid

Structural Information

Molecular Formula
C27H29Cl2NO6
SMILES
CC(C)(CC1CCCC1)OC(=O)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C27H29Cl2NO6/c1-27(2,15-17-5-3-4-6-17)36-26(35)23(31)14-24(32)30(16-18-7-12-21(28)22(29)13-18)20-10-8-19(9-11-20)25(33)34/h7-13,17H,3-6,14-16H2,1-2H3,(H,33,34)
InChIKey
RZFFTUHMOUBUQS-UHFFFAOYSA-N
Compound name
4-[[4-(1-cyclopentyl-2-methylpropan-2-yl)oxy-3,4-dioxobutanoyl]-[(3,4-dichlorophenyl)methyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.1372 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.14448 222.0
[M+Na]+ 556.12642 224.4
[M-H]- 532.12992 230.4
[M+NH4]+ 551.17102 229.5
[M+K]+ 572.10036 220.4
[M+H-H2O]+ 516.13446 215.2
[M+HCOO]- 578.13540 228.6
[M+CH3COO]- 592.15105 245.2
[M+Na-2H]- 554.11187 215.5
[M]+ 533.13665 228.0
[M]- 533.13775 228.0
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.