CID 24847172

102433-77-2

Structural Information

Molecular Formula
C28H29N3O5
SMILES
CCC1N(C(N(N1C(=O)OC(=O)C2=CC=CC=C2)CC3=CC=CC=C3)C4=CC=CC=C4)C(=O)OCC
InChI
InChI=1S/C28H29N3O5/c1-3-24-30(27(33)35-4-2)25(22-16-10-6-11-17-22)29(20-21-14-8-5-9-15-21)31(24)28(34)36-26(32)23-18-12-7-13-19-23/h5-19,24-25H,3-4,20H2,1-2H3
InChIKey
MQOKBAOCHNZZRC-UHFFFAOYSA-N
Compound name
1-O-benzoyl 4-O-ethyl 2-benzyl-5-ethyl-3-phenyl-1,2,4-triazolidine-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.21072 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.21800 218.9
[M+Na]+ 510.19994 222.2
[M-H]- 486.20344 227.1
[M+NH4]+ 505.24454 222.6
[M+K]+ 526.17388 217.6
[M+H-H2O]+ 470.20798 206.0
[M+HCOO]- 532.20892 233.2
[M+CH3COO]- 546.22457 236.0
[M+Na-2H]- 508.18539 213.8
[M]+ 487.21017 220.8
[M]- 487.21127 220.8
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.