CID 496838

Nsc699796

Structural Information

Molecular Formula
C16H19NO7S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2C3C4C(C(CN4C2=O)O)OC3OC
InChI
InChI=1S/C16H19NO7S/c1-8-3-5-9(6-4-8)25(20,21)24-14-11-12-13(23-16(11)22-2)10(18)7-17(12)15(14)19/h3-6,10-14,16,18H,7H2,1-2H3
InChIKey
UHAYWCIBDZTMSA-UHFFFAOYSA-N
Compound name
(3-hydroxy-6-methoxy-9-oxo-5-oxa-1-azatricyclo[5.2.1.04,10]decan-8-yl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.08823 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.09551 182.1
[M+Na]+ 392.07745 191.0
[M-H]- 368.08095 189.3
[M+NH4]+ 387.12205 199.8
[M+K]+ 408.05139 190.4
[M+H-H2O]+ 352.08549 180.6
[M+HCOO]- 414.08643 194.0
[M+CH3COO]- 428.10208 211.0
[M+Na-2H]- 390.06290 181.0
[M]+ 369.08768 190.6
[M]- 369.08878 190.6
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.