CID 3386776

7788-74-1

Structural Information

Molecular Formula
C22H27N3O5
SMILES
CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C22H27N3O5/c1-14(2)19(25-22(29)30-13-16-6-4-3-5-7-16)21(28)24-18(20(23)27)12-15-8-10-17(26)11-9-15/h3-11,14,18-19,26H,12-13H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29)
InChIKey
RJPCSDQRGLGIPH-UHFFFAOYSA-N
Compound name
benzyl N-[1-[[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

413.19507 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.20235 200.5
[M+Na]+ 436.18429 200.0
[M-H]- 412.18779 204.0
[M+NH4]+ 431.22889 207.7
[M+K]+ 452.15823 198.8
[M+H-H2O]+ 396.19233 190.9
[M+HCOO]- 458.19327 218.6
[M+CH3COO]- 472.20892 231.5
[M+Na-2H]- 434.16974 196.6
[M]+ 413.19452 198.7
[M]- 413.19562 198.7
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.