CID 170456198

(2r)-2-[(r)-[[(2r)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-carboxymethyl]-5-methyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid

Structural Information

Molecular Formula
C16H19N3O6S
SMILES
CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)[C@@H](C2=CC=C(C=C2)O)N)C(=O)O
InChI
InChI=1S/C16H19N3O6S/c1-7-6-26-14(19-11(7)15(22)23)12(16(24)25)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10,12,14,19-20H,6,17H2,1H3,(H,18,21)(H,22,23)(H,24,25)/t10-,12+,14-/m1/s1
InChIKey
YDXMITKJGQGMAH-SCDSUCTJSA-N
Compound name
(2R)-2-[(R)-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-carboxymethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.09946 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.106736 183.2
[M+Na]+ 404.088678 184.0
[M-H]- 380.092184 181.7
[M+NH4]+ 399.133283 189.2
[M+K]+ 420.062618 180.7
[M+H-H2O]+ 364.096720 175.6
[M+HCOO]- 426.097661 189.4
[M+CH3COO]- 440.113311 215.0
[M+Na-2H]- 402.074126 178.0
[M]+ 381.09891142 177.8
[M]- 381.10000858 177.8
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.