CID 393234

Nsc694861

Structural Information

Molecular Formula
C26H28N4O4
SMILES
C[C@H](C1=CC=CC=C1)NC(=O)NC2=CC=CC(=N2)C(=O)NC3=C(C=CC(=C3)C(C)(C)C)C(=O)O
InChI
InChI=1S/C26H28N4O4/c1-16(17-9-6-5-7-10-17)27-25(34)30-22-12-8-11-20(28-22)23(31)29-21-15-18(26(2,3)4)13-14-19(21)24(32)33/h5-16H,1-4H3,(H,29,31)(H,32,33)(H2,27,28,30,34)/t16-/m1/s1
InChIKey
OGNMPKCAKAXDMS-MRXNPFEDSA-N
Compound name
4-tert-butyl-2-[[6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-2-carbonyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.21106 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.21834 211.4
[M+Na]+ 483.20028 213.0
[M-H]- 459.20378 218.0
[M+NH4]+ 478.24488 215.9
[M+K]+ 499.17422 209.7
[M+H-H2O]+ 443.20832 200.7
[M+HCOO]- 505.20926 228.9
[M+CH3COO]- 519.22491 240.8
[M+Na-2H]- 481.18573 211.8
[M]+ 460.21051 210.0
[M]- 460.21161 210.0
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.