CID 67445007

Schembl2541327

Structural Information

Molecular Formula
C18H26N2O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N(C)CC(=O)OC
InChI
InChI=1S/C18H26N2O5/c1-18(2,3)25-17(23)19-14(11-13-9-7-6-8-10-13)16(22)20(4)12-15(21)24-5/h6-10,14H,11-12H2,1-5H3,(H,19,23)/t14-/m0/s1
InChIKey
SKZMXEGXLNKQDD-AWEZNQCLSA-N
Compound name
methyl 2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

350.18417 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.19145 184.4
[M+Na]+ 373.17339 186.5
[M-H]- 349.17689 188.4
[M+NH4]+ 368.21799 197.0
[M+K]+ 389.14733 187.8
[M+H-H2O]+ 333.18143 176.6
[M+HCOO]- 395.18237 204.7
[M+CH3COO]- 409.19802 219.9
[M+Na-2H]- 371.15884 184.2
[M]+ 350.18362 189.0
[M]- 350.18472 189.0
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