CID 3061251

Sydnone imine, n-((((4-carboxyphenyl)methyl)amino)carbonyl)-3-(1-methyl-2-phenylethyl)-

Structural Information

Molecular Formula
C20H21N4O4
SMILES
CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)NC(=O)NCC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C20H20N4O4/c1-14(11-15-5-3-2-4-6-15)24-13-18(28-23-24)22-20(27)21-12-16-7-9-17(10-8-16)19(25)26/h2-10,13-14H,11-12H2,1H3,(H2-,21,22,23,25,26,27)/p+1
InChIKey
JGLAIADFORWKEM-UHFFFAOYSA-O
Compound name
4-[[[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamoylamino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

381.15628 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.163556 191.2
[M+Na]+ 404.145498 194.6
[M-H]- 380.149004 198.1
[M+NH4]+ 399.190103 198.0
[M+K]+ 420.119438 186.2
[M+H-H2O]+ 364.153540 183.2
[M+HCOO]- 426.154481 210.4
[M+CH3COO]- 440.170131 212.0
[M+Na-2H]- 402.130946 195.3
[M]+ 381.15573142 190.5
[M]- 381.15682858 190.5
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