CID 24840401

Mg 28136

Structural Information

Molecular Formula
C36H42N2O6
SMILES
C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCN3CCN(CC3)CCOC(=O)[C@@H](C)C4=CC5=C(C=C4)C=C(C=C5)OC
InChI
InChI=1S/C36H42N2O6/c1-25(27-5-7-31-23-33(41-3)11-9-29(31)21-27)35(39)43-19-17-37-13-15-38(16-14-37)18-20-44-36(40)26(2)28-6-8-32-24-34(42-4)12-10-30(32)22-28/h5-12,21-26H,13-20H2,1-4H3/t25-,26-/m0/s1
InChIKey
SMTKYORFZSFAQI-UIOOFZCWSA-N
Compound name
2-[4-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethyl]piperazin-1-yl]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.30426 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.31154 249.0
[M+Na]+ 621.29348 249.0
[M-H]- 597.29698 254.8
[M+NH4]+ 616.33808 248.7
[M+K]+ 637.26742 245.1
[M+H-H2O]+ 581.30152 234.1
[M+HCOO]- 643.30246 257.0
[M+CH3COO]- 657.31811 262.5
[M+Na-2H]- 619.27893 244.6
[M]+ 598.30371 253.3
[M]- 598.30481 253.3
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

No patent data available for this compound.