CID 476866

Chembl143072

Structural Information

Molecular Formula
C30H38N2O6
SMILES
CN1C2C3(C(C4(C1C5(C4N(C3C2(C5C6=CC=C(C=C6)OC)CO)C)CO)CO)C7=CC=C(C=C7)OC)CO
InChI
InChI=1S/C30H38N2O6/c1-31-23-27(13-33)21(17-5-9-19(37-3)10-6-17)28(14-34)24(31)30(16-36)22(18-7-11-20(38-4)12-8-18)29(23,15-35)25(27)32(2)26(28)30/h5-12,21-26,33-36H,13-16H2,1-4H3
InChIKey
AOYWEGCRPIXKGA-UHFFFAOYSA-N
Compound name
[5,7,11-tris(hydroxymethyl)-6,12-bis(4-methoxyphenyl)-3,9-dimethyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

522.273 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.28028 271.2
[M+Na]+ 545.26222 271.2
[M-H]- 521.26572 267.3
[M+NH4]+ 540.30682 273.1
[M+K]+ 561.23616 272.5
[M+H-H2O]+ 505.27026 250.4
[M+HCOO]- 567.27120 262.7
[M+CH3COO]- 581.28685 269.1
[M+Na-2H]- 543.24767 269.9
[M]+ 522.27245 292.3
[M]- 522.27355 292.3
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.