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-methoxycarbonyl-3-pyridinyl]-5-ethenyl-4-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

410.1478 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.155076 193.6
[M+Na]+ 433.137018 201.1
[M-H]- 409.140524 201.4
[M+NH4]+ 428.181623 197.3
[M+K]+ 449.110958 195.9
[M+H-H2O]+ 393.145060 184.9
[M+HCOO]- 455.146001 212.9
[M+CH3COO]- 469.161651 228.3
[M+Na-2H]- 431.122466 191.6
[M]+ 410.14725142 200.3
[M]- 410.14834858 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