CID 3073953

6,8-di-s-cysteinyldihydrobenzothiazine

Structural Information

Molecular Formula
C17H24N4O7S3
SMILES
C1[C@H](NC2=C(C(=C(C(=C2S1)SC[C@@H](C(=O)O)N)CCN)SC[C@@H](C(=O)O)N)O)C(=O)O
InChI
InChI=1S/C17H24N4O7S3/c18-2-1-6-12(29-3-7(19)15(23)24)11(22)10-14(31-5-9(21-10)17(27)28)13(6)30-4-8(20)16(25)26/h7-9,21-22H,1-5,18-20H2,(H,23,24)(H,25,26)(H,27,28)/t7-,8-,9-/m0/s1
InChIKey
JZVGWAACQRYRJH-CIUDSAMLSA-N
Compound name
(3R)-6,8-bis[[(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

492.08072 Da
Monoisotopic Mass

-7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.08800 190.8
[M+Na]+ 515.06994 188.0
[M-H]- 491.07344 180.9
[M+NH4]+ 510.11454 191.5
[M+K]+ 531.04388 180.8
[M+H-H2O]+ 475.07798 184.6
[M+HCOO]- 537.07892 181.7
[M+CH3COO]- 551.09457 236.7
[M+Na-2H]- 513.05539 187.9
[M]+ 492.08017 185.5
[M]- 492.08127 185.5
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.