CID 3073951

153881-26-6

Structural Information

Molecular Formula
C14H19N3O5S2
SMILES
C1[C@H](NC2=C(S1)C=C(C(=C2O)SC[C@@H](C(=O)O)N)CCN)C(=O)O
InChI
InChI=1S/C14H19N3O5S2/c15-2-1-6-3-9-10(17-8(5-23-9)14(21)22)11(18)12(6)24-4-7(16)13(19)20/h3,7-8,17-18H,1-2,4-5,15-16H2,(H,19,20)(H,21,22)/t7-,8-/m0/s1
InChIKey
GQEGNWALNHSACE-YUMQZZPRSA-N
Compound name
(3R)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-7-(2-aminoethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.0766 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.08388 174.7
[M+Na]+ 396.06582 176.9
[M-H]- 372.06932 169.3
[M+NH4]+ 391.11042 182.6
[M+K]+ 412.03976 170.6
[M+H-H2O]+ 356.07386 168.7
[M+HCOO]- 418.07480 175.1
[M+CH3COO]- 432.09045 212.8
[M+Na-2H]- 394.05127 171.8
[M]+ 373.07605 171.0
[M]- 373.07715 171.0
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.