CID 364105

Nsc629746

Structural Information

Molecular Formula
C36H36N2O5
SMILES
CN1CCC2=CC3=C4C=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=C(O4)C(=C(C=C8CCN7C)OC)O3)OC
InChI
InChI=1S/C36H36N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)15-21-5-8-25(9-6-21)41-30-17-22(7-10-29(30)39-3)16-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,17-20,27-28H,11-16H2,1-4H3
InChIKey
ZBDGREIBILVVBE-UHFFFAOYSA-N
Compound name
16,27-dimethoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13(36),15,17,19(35),25,27,32-dodecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.26245 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.26973 220.3
[M+Na]+ 599.25167 212.8
[M-H]- 575.25517 208.6
[M+NH4]+ 594.29627 220.1
[M+K]+ 615.22561 215.4
[M+H-H2O]+ 559.25971 206.6
[M+HCOO]- 621.26065 205.8
[M+CH3COO]- 635.27630 215.8
[M+Na-2H]- 597.23712 221.0
[M]+ 576.26190 219.7
[M]- 576.26300 219.7
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.