CID 49866209

Grixazone b(2-)

Structural Information

Molecular Formula
C18H15N3O7S
SMILES
CC(=O)N[C@@H](CSC1=C(C(=O)C=C2C1=NC3=C(O2)C=CC(=C3)C(=O)O)N)C(=O)O
InChI
InChI=1S/C18H15N3O7S/c1-7(22)20-10(18(26)27)6-29-16-14(19)11(23)5-13-15(16)21-9-4-8(17(24)25)2-3-12(9)28-13/h2-5,10H,6,19H2,1H3,(H,20,22)(H,24,25)(H,26,27)/t10-/m0/s1
InChIKey
KUPQDUIOULXTJZ-JTQLQIEISA-N
Compound name
9-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-8-amino-7-oxophenoxazine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

7
Patents

417.06308 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.07036 191.4
[M+Na]+ 440.05230 199.9
[M+NH4]+ 435.09690 194.3
[M+K]+ 456.02624 196.7
[M-H]- 416.05580 191.6
[M+Na-2H]- 438.03775 191.5
[M]+ 417.06253 192.5
[M]- 417.06363 192.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe