CID 9600404

Db03530

Structural Information

Molecular Formula
C17H19N5O7S2
SMILES
CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H](C=O)[C@@H]2N=C(C(=C)CS2)C(=O)O
InChI
InChI=1S/C17H19N5O7S2/c1-7-5-30-13(21-10(7)14(25)26)8(4-23)19-12(24)11(9-6-31-16(18)20-9)22-29-17(2,3)15(27)28/h4,6,8,13H,1,5H2,2-3H3,(H2,18,20)(H,19,24)(H,25,26)(H,27,28)/b22-11-/t8-,13-/m1/s1
InChIKey
VEHPZKIFULQYFS-BZXVCXBKSA-N
Compound name
(2R)-2-[(1R)-1-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-2-oxoethyl]-5-methylidene-2H-1,3-thiazine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.0726 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.07988 202.1
[M+Na]+ 492.06182 202.7
[M-H]- 468.06532 202.9
[M+NH4]+ 487.10642 206.7
[M+K]+ 508.03576 199.7
[M+H-H2O]+ 452.06986 194.7
[M+HCOO]- 514.07080 206.7
[M+CH3COO]- 528.08645 235.1
[M+Na-2H]- 490.04727 199.1
[M]+ 469.07205 202.5
[M]- 469.07315 202.5
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.