CID 7269338

Boc-orn(z)-oh

Structural Information

Molecular Formula
C18H26N2O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C18H26N2O6/c1-18(2,3)26-17(24)20-14(15(21)22)10-7-11-19-16(23)25-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)/t14-/m0/s1
InChIKey
QYYCZJUFHDLLOJ-AWEZNQCLSA-N
Compound name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

379
Patents

366.17908 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.18636 186.3
[M+Na]+ 389.16830 190.7
[M+NH4]+ 384.21290 188.5
[M+K]+ 405.14224 189.4
[M-H]- 365.17180 183.8
[M+Na-2H]- 387.15375 187.0
[M]+ 366.17853 185.4
[M]- 366.17963 185.4
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

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