CID 169435895

(r)-2-((r)-((r)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido)(carboxy)methyl)-5-methyl-3,6-dihydro-2h-1,3-thiazine-4-carboxylic acid

Structural Information

Molecular Formula
C16H21N3O5S
SMILES
CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)[C@@H](C2=CCC=CC2)N)C(=O)O
InChI
InChI=1S/C16H21N3O5S/c1-8-7-25-14(19-11(8)15(21)22)12(16(23)24)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10,12,14,19H,4-5,7,17H2,1H3,(H,18,20)(H,21,22)(H,23,24)/t10-,12+,14-/m1/s1
InChIKey
VJRQQKFUHAPKIB-SCDSUCTJSA-N
Compound name
(2R)-2-[(R)-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]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

367.12018 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.127456 181.5
[M+Na]+ 390.109398 181.4
[M-H]- 366.112904 180.7
[M+NH4]+ 385.154003 188.7
[M+K]+ 406.083338 178.1
[M+H-H2O]+ 350.117440 173.8
[M+HCOO]- 412.118381 187.7
[M+CH3COO]- 426.134031 213.4
[M+Na-2H]- 388.094846 176.3
[M]+ 367.11963142 174.8
[M]- 367.12072858 174.8
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.