CID 3064910

Brn 4835429

Structural Information

Molecular Formula
C36H30N2O10
SMILES
C1COC2=C(C=C3C(=C2)C(=O)C4=CC=CC=C4C(=O)N3)OCCOCCOC5=C(C=C6C(=C5)NC(=O)C7=CC=CC=C7C6=O)OCCO1
InChI
InChI=1S/C36H30N2O10/c39-33-21-5-1-3-7-23(21)35(41)37-27-19-31-29(17-25(27)33)45-13-9-43-10-14-46-30-18-26-28(20-32(30)48-16-12-44-11-15-47-31)38-36(42)24-8-4-2-6-22(24)34(26)40/h1-8,17-20H,9-16H2,(H,37,41)(H,38,42)
InChIKey
SLANIPXAHXNEKK-UHFFFAOYSA-N
Compound name
2,5,8,24,27,30-hexaoxa-20,34-diazaheptacyclo[29.13.0.09,23.011,21.013,18.033,43.036,41]tetratetraconta-1(31),9(23),10,13,15,17,21,32,36,38,40,43-dodecaene-12,19,35,42-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.19006 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.19734 260.8
[M+Na]+ 673.17928 270.9
[M+NH4]+ 668.22388 261.6
[M+K]+ 689.15322 265.7
[M-H]- 649.18278 268.0
[M+Na-2H]- 671.16473 257.6
[M]+ 650.18951 264.3
[M]- 650.19061 264.3
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.