CID 15955781

(3s)-3-[[6-(tert-butoxycarbonylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-4-methoxy-4-oxo-butanoic acid

Structural Information

Molecular Formula
C19H23N3O8
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)N[C@@H](CC(=O)O)C(=O)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C19H23N3O8/c1-9-10(22-18(27)30-19(2,3)4)6-7-11-14(9)16(26)29-17(20-11)21-12(8-13(23)24)15(25)28-5/h6-7,12H,8H2,1-5H3,(H,20,21)(H,22,27)(H,23,24)/t12-/m0/s1
InChIKey
GEEAWUZDTWHPMS-LBPRGKRZSA-N
Compound name
(3S)-4-methoxy-3-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,1-benzoxazin-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.14853 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.15581 195.3
[M+Na]+ 444.13775 200.3
[M-H]- 420.14125 198.1
[M+NH4]+ 439.18235 202.4
[M+K]+ 460.11169 201.8
[M+H-H2O]+ 404.14579 187.1
[M+HCOO]- 466.14673 211.2
[M+CH3COO]- 480.16238 230.8
[M+Na-2H]- 442.12320 197.5
[M]+ 421.14798 202.2
[M]- 421.14908 202.2
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.