CID 3061253

78915-47-6

Structural Information

Molecular Formula
C21H23N4O4
SMILES
CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)NC(=O)NCC3=CC=C(C=C3)C(=O)OC
InChI
InChI=1S/C21H22N4O4/c1-15(12-16-6-4-3-5-7-16)25-14-19(29-24-25)23-21(27)22-13-17-8-10-18(11-9-17)20(26)28-2/h3-11,14-15H,12-13H2,1-2H3,(H-,22,23,24,27)/p+1
InChIKey
QBJDHGMVYSYDLV-UHFFFAOYSA-O
Compound name
methyl 4-[[[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamoylamino]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

395.17194 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.17922 192.6
[M+Na]+ 418.16116 205.2
[M+NH4]+ 413.20576 198.0
[M+K]+ 434.13510 202.9
[M-H]- 394.16466 199.3
[M+Na-2H]- 416.14661 200.3
[M]+ 395.17139 196.3
[M]- 395.17249 196.3
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

patents stripe