CID 435057

Methyl 3-((2-((aminoacetyl)amino)-3-phenylpropanoyl)amino)-1-adamantanecarboxylate

Structural Information

Molecular Formula
C23H31N3O4
SMILES
COC(=O)C12CC3CC(C1)CC(C3)(C2)NC(=O)C(CC4=CC=CC=C4)NC(=O)CN
InChI
InChI=1S/C23H31N3O4/c1-30-21(29)22-9-16-7-17(10-22)12-23(11-16,14-22)26-20(28)18(25-19(27)13-24)8-15-5-3-2-4-6-15/h2-6,16-18H,7-14,24H2,1H3,(H,25,27)(H,26,28)
InChIKey
YQNDVKPSYXMQOJ-UHFFFAOYSA-N
Compound name
methyl 3-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]adamantane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.23145 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.23873 194.0
[M+Na]+ 436.22067 190.7
[M-H]- 412.22417 189.3
[M+NH4]+ 431.26527 210.7
[M+K]+ 452.19461 189.0
[M+H-H2O]+ 396.22871 185.8
[M+HCOO]- 458.22965 198.0
[M+CH3COO]- 472.24530 237.0
[M+Na-2H]- 434.20612 201.0
[M]+ 413.23090 193.2
[M]- 413.23200 193.2
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.