CID 507272

Chembl207637

Structural Information

Molecular Formula
C28H30N2O6
SMILES
COC(=O)N1C2C3[C@@H](C4(C1C5C4N(C3C2([C@@H]5C6=CC=CC=C6)CO)C(=O)OC)CO)C7=CC=CC=C7
InChI
InChI=1S/C28H30N2O6/c1-35-25(33)29-21-17-19(15-9-5-3-6-10-15)27(13-31)22(29)18-20(16-11-7-4-8-12-16)28(21,14-32)23(17)30(24(18)27)26(34)36-2/h3-12,17-24,31-32H,13-14H2,1-2H3/t17?,18?,19-,20+,21?,22?,23?,24?,27?,28?
InChIKey
AGQNXHHKILGVSY-BEQJAEAJSA-N
Compound name
dimethyl (6R,12S)-1,5-bis(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

490.2104 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.21768 253.0
[M+Na]+ 513.19962 250.4
[M-H]- 489.20312 250.4
[M+NH4]+ 508.24422 253.0
[M+K]+ 529.17356 253.9
[M+H-H2O]+ 473.20766 231.7
[M+HCOO]- 535.20860 246.6
[M+CH3COO]- 549.22425 251.6
[M+Na-2H]- 511.18507 251.3
[M]+ 490.20985 272.4
[M]- 490.21095 272.4
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.