CID 73178614

[1-chloro-3-[10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2,2-dimethylpropyl)-6-methyl-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diazacyclohexadec-13-en-16-yl]-1-phenylbutan-2-yl] 2-aminoacetate

Structural Information

Molecular Formula
C38H49Cl2N3O9
SMILES
CC1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C)(C)C)C(C)C(C(C2=CC=CC=C2)Cl)OC(=O)CN)CC3=CC(=C(C=C3)OC)Cl
InChI
InChI=1S/C38H49Cl2N3O9/c1-22-21-42-35(46)27(18-24-15-16-29(49-6)26(39)17-24)43-31(44)14-10-13-28(50-37(48)30(51-36(22)47)19-38(3,4)5)23(2)34(52-32(45)20-41)33(40)25-11-8-7-9-12-25/h7-12,14-17,22-23,27-28,30,33-34H,13,18-21,41H2,1-6H3,(H,42,46)(H,43,44)
InChIKey
BQNYKEYUFWVGDV-UHFFFAOYSA-N
Compound name
[1-chloro-3-[10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2,2-dimethylpropyl)-6-methyl-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diazacyclohexadec-13-en-16-yl]-1-phenylbutan-2-yl] 2-aminoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

761.2846 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.291876 270.1
[M+Na]+ 784.273818 269.9
[M-H]- 760.277324 273.6
[M+NH4]+ 779.318423 257.7
[M+K]+ 800.247758 269.3
[M+H-H2O]+ 744.281860 264.7
[M+HCOO]- 806.282801 261.9
[M+CH3COO]- 820.298451 280.7
[M+Na-2H]- 782.259266 258.4
[M]+ 761.28405142 270.8
[M]- 761.28514858 270.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.