CID 476849

Dimethyl tetrakis(hydroxymethyl)-diphenyl-[?]dicarboxylate

Structural Information

Molecular Formula
C30H34N2O8
SMILES
COC(=O)N1C2C3(C(C4(C1C5(C4N(C3C2(C5C6=CC=CC=C6)CO)C(=O)OC)CO)CO)C7=CC=CC=C7)CO
InChI
InChI=1S/C30H34N2O8/c1-39-25(37)31-21-27(13-33)19(17-9-5-3-6-10-17)28(14-34)22(31)30(16-36)20(18-11-7-4-8-12-18)29(21,15-35)23(27)32(24(28)30)26(38)40-2/h3-12,19-24,33-36H,13-16H2,1-2H3
InChIKey
RKSZUVBYDLADBG-UHFFFAOYSA-N
Compound name
dimethyl 1,5,7,11-tetrakis(hydroxymethyl)-6,12-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-3,9-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

550.2315 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.23878 274.9
[M+Na]+ 573.22072 272.2
[M-H]- 549.22422 270.0
[M+NH4]+ 568.26532 274.8
[M+K]+ 589.19466 275.8
[M+H-H2O]+ 533.22876 254.2
[M+HCOO]- 595.22970 265.0
[M+CH3COO]- 609.24535 271.5
[M+Na-2H]- 571.20617 273.6
[M]+ 550.23095 295.3
[M]- 550.23205 295.3
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.