CID 46226879

1202704-91-3

Structural Information

Molecular Formula
C15H24N2O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCC#C)C(=O)O
InChI
InChI=1S/C15H24N2O6/c1-5-10-22-13(20)16-9-7-6-8-11(12(18)19)17-14(21)23-15(2,3)4/h1,11H,6-10H2,2-4H3,(H,16,20)(H,17,21)(H,18,19)/t11-/m0/s1
InChIKey
VHCJWKDEXGPNCX-NSHDSACASA-N
Compound name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-ynoxycarbonylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

47
Patents

328.16342 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.170696 179.4
[M+Na]+ 351.152638 183.1
[M-H]- 327.156144 176.6
[M+NH4]+ 346.197243 190.1
[M+K]+ 367.126578 183.5
[M+H-H2O]+ 311.160680 167.0
[M+HCOO]- 373.161621 192.0
[M+CH3COO]- 387.177271 215.2
[M+Na-2H]- 349.138086 177.4
[M]+ 328.16287142 176.9
[M]- 328.16396858 176.9
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