CID 5311120

Sb290157

Structural Information

Molecular Formula
C22H28N4O4
SMILES
C1=CC=C(C=C1)C(COCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C22H28N4O4/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1
InChIKey
RRKKJYBCPXAJAO-IBGZPJMESA-N
Compound name
(2S)-5-(diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

47
References

44
Patents

412.21106 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.21834 201.1
[M+Na]+ 435.20028 205.8
[M+NH4]+ 430.24488 204.0
[M+K]+ 451.17422 202.4
[M-H]- 411.20378 203.4
[M+Na-2H]- 433.18573 204.5
[M]+ 412.21051 201.5
[M]- 412.21161 201.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe