CID 54579435

592542-61-5

Structural Information

Molecular Formula
C22H27NO8S
SMILES
COC1=C(C=C(C=C1)CS(=O)(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)NCC(=O)OC
InChI
InChI=1S/C22H27NO8S/c1-27-16-11-20(29-3)17(21(12-16)30-4)8-9-32(25,26)14-15-6-7-19(28-2)18(10-15)23-13-22(24)31-5/h6-12,23H,13-14H2,1-5H3/b9-8+
InChIKey
XQGFPRPZKFBYNA-CMDGGOBGSA-N
Compound name
methyl 2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

465.14575 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.15303 207.2
[M+Na]+ 488.13497 212.9
[M-H]- 464.13847 213.6
[M+NH4]+ 483.17957 215.5
[M+K]+ 504.10891 210.5
[M+H-H2O]+ 448.14301 197.8
[M+HCOO]- 510.14395 224.1
[M+CH3COO]- 524.15960 234.4
[M+Na-2H]- 486.12042 207.0
[M]+ 465.14520 219.4
[M]- 465.14630 219.4
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