CID 15955784

(2s)-2-[[6-(tert-butoxycarbonylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-3-(4-hydroxyphenyl)propanoic acid; pyrrolidine-1-carboxamide

Structural Information

Molecular Formula
C23H25N3O7
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C23H25N3O7/c1-12-15(26-22(31)33-23(2,3)4)9-10-16-18(12)20(30)32-21(24-16)25-17(19(28)29)11-13-5-7-14(27)8-6-13/h5-10,17,27H,11H2,1-4H3,(H,24,25)(H,26,31)(H,28,29)/t17-/m0/s1
InChIKey
MDLXRQRJMUKMIJ-KRWDZBQOSA-N
Compound name
(2S)-3-(4-hydroxyphenyl)-2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,1-benzoxazin-2-yl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.16925 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.17653 207.9
[M+Na]+ 478.15847 212.7
[M-H]- 454.16197 212.6
[M+NH4]+ 473.20307 212.6
[M+K]+ 494.13241 211.9
[M+H-H2O]+ 438.16651 198.3
[M+HCOO]- 500.16745 222.6
[M+CH3COO]- 514.18310 236.4
[M+Na-2H]- 476.14392 210.2
[M]+ 455.16870 212.1
[M]- 455.16980 212.1
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.