CID 118878580

1883265-29-9

Structural Information

Molecular Formula
C22H22N2O6
SMILES
COC1=CC(=C(C=C1C=C)C(=O)O)C2=C(N=C(C=C2)C(=O)NCC3CC3)C(=O)OC
InChI
InChI=1S/C22H22N2O6/c1-4-13-9-16(21(26)27)15(10-18(13)29-2)14-7-8-17(24-19(14)22(28)30-3)20(25)23-11-12-5-6-12/h4,7-10,12H,1,5-6,11H2,2-3H3,(H,23,25)(H,26,27)
InChIKey
QQJXRHJVFXHBHS-UHFFFAOYSA-N
Compound name
2-[6-(cyclopropylmethylcarbamoyl)-2-methoxycarbonylpyridin-3-yl]-5-ethenyl-4-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

410.1478 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.15508 193.6
[M+Na]+ 433.13702 201.1
[M-H]- 409.14052 201.4
[M+NH4]+ 428.18162 197.3
[M+K]+ 449.11096 195.9
[M+H-H2O]+ 393.14506 184.9
[M+HCOO]- 455.14600 212.9
[M+CH3COO]- 469.16165 228.3
[M+Na-2H]- 431.12247 191.6
[M]+ 410.14725 200.3
[M]- 410.14835 200.3
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

patents stripe