CID 15955794

Methyl (2s)-2-[[6-(tert-butoxycarbonylamino)-5-methyl-4-oxo-3,1-benzoxazin-2-yl]amino]-4-methylsulfanyl-butanoate

Structural Information

Molecular Formula
C20H27N3O6S
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)N[C@@H](CCSC)C(=O)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C20H27N3O6S/c1-11-12(23-19(26)29-20(2,3)4)7-8-13-15(11)17(25)28-18(21-13)22-14(9-10-30-6)16(24)27-5/h7-8,14H,9-10H2,1-6H3,(H,21,22)(H,23,26)/t14-/m0/s1
InChIKey
KOQKMAZOIFBBKM-AWEZNQCLSA-N
Compound name
methyl (2S)-2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,1-benzoxazin-2-yl]amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.16205 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.16933 204.2
[M+Na]+ 460.15127 209.2
[M-H]- 436.15477 207.6
[M+NH4]+ 455.19587 212.1
[M+K]+ 476.12521 208.2
[M+H-H2O]+ 420.15931 195.8
[M+HCOO]- 482.16025 216.6
[M+CH3COO]- 496.17590 234.1
[M+Na-2H]- 458.13672 205.4
[M]+ 437.16150 213.8
[M]- 437.16260 213.8
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.