CID 16205325

78641-41-5

Structural Information

Molecular Formula
C21H19NO8
SMILES
COC1=CC=C(C=C1)COC(=O)C(C2=CC=C(C=C2)O)C(=O)ON3C(=O)CCC3=O
InChI
InChI=1S/C21H19NO8/c1-28-16-8-2-13(3-9-16)12-29-20(26)19(14-4-6-15(23)7-5-14)21(27)30-22-17(24)10-11-18(22)25/h2-9,19,23H,10-12H2,1H3
InChIKey
BMLAWWXMVBJBGP-UHFFFAOYSA-N
Compound name
1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[(4-methoxyphenyl)methyl] 2-(4-hydroxyphenyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.11105 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.11833 190.9
[M+Na]+ 436.10027 195.4
[M-H]- 412.10377 198.0
[M+NH4]+ 431.14487 199.8
[M+K]+ 452.07421 194.0
[M+H-H2O]+ 396.10831 181.7
[M+HCOO]- 458.10925 208.4
[M+CH3COO]- 472.12490 220.0
[M+Na-2H]- 434.08572 187.6
[M]+ 413.11050 194.5
[M]- 413.11160 194.5
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.