CID 7017901

(2s)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid

Structural Information

Molecular Formula
C18H27NO5
SMILES
CC(C)(C)OC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C18H27NO5/c1-17(2,3)23-13-9-7-12(8-10-13)11-14(15(20)21)19-16(22)24-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m0/s1
InChIKey
ZEQLLMOXFVKKCN-AWEZNQCLSA-N
Compound name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

832
Patents

337.18893 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.196206 180.3
[M+Na]+ 360.178148 183.9
[M-H]- 336.181654 182.0
[M+NH4]+ 355.222753 193.0
[M+K]+ 376.152088 183.5
[M+H-H2O]+ 320.186190 174.1
[M+HCOO]- 382.187131 196.8
[M+CH3COO]- 396.202781 211.3
[M+Na-2H]- 358.163596 181.7
[M]+ 337.18838142 183.8
[M]- 337.18947858 183.8
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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