CID 388807

Nsc683894

Structural Information

Molecular Formula
C22H22N2O7S
SMILES
CC1=CC(=C2C(=C1)SC3=CC(=CC(=C3O2)C(=O)NCC(=O)OC)C)C(=O)NCC(=O)OC
InChI
InChI=1S/C22H22N2O7S/c1-11-5-13(21(27)23-9-17(25)29-3)19-15(7-11)32-16-8-12(2)6-14(20(16)31-19)22(28)24-10-18(26)30-4/h5-8H,9-10H2,1-4H3,(H,23,27)(H,24,28)
InChIKey
ZORWBENHEMZPAV-UHFFFAOYSA-N
Compound name
methyl 2-[[6-[(2-methoxy-2-oxoethyl)carbamoyl]-2,8-dimethylphenoxathiine-4-carbonyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.11478 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.12206 204.6
[M+Na]+ 481.10400 208.8
[M-H]- 457.10750 209.5
[M+NH4]+ 476.14860 213.3
[M+K]+ 497.07794 208.3
[M+H-H2O]+ 441.11204 196.4
[M+HCOO]- 503.11298 216.5
[M+CH3COO]- 517.12863 239.3
[M+Na-2H]- 479.08945 205.1
[M]+ 458.11423 212.9
[M]- 458.11533 212.9
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.