CID 3064693

105315-55-7

Structural Information

Molecular Formula
C21H19NO8
SMILES
CC1(CC2=C(O1)C(=CC=C2)OC(=O)N(C)C(=O)C(=O)OC3=CC=C(C=C3)C(=O)O)C
InChI
InChI=1S/C21H19NO8/c1-21(2)11-13-5-4-6-15(16(13)30-21)29-20(27)22(3)17(23)19(26)28-14-9-7-12(8-10-14)18(24)25/h4-10H,11H2,1-3H3,(H,24,25)
InChIKey
VGFJUNDGAXYGNL-UHFFFAOYSA-N
Compound name
4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]-2-oxoacetyl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.11105 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.11833 192.3
[M+Na]+ 436.10027 197.6
[M-H]- 412.10377 200.8
[M+NH4]+ 431.14487 205.1
[M+K]+ 452.07421 199.3
[M+H-H2O]+ 396.10831 185.7
[M+HCOO]- 458.10925 210.7
[M+CH3COO]- 472.12490 224.7
[M+Na-2H]- 434.08572 192.3
[M]+ 413.11050 198.7
[M]- 413.11160 198.7
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.