CID 9843006

E-6700

Structural Information

Molecular Formula
C22H25NO5
SMILES
CC1=C(C(=O)C(=C(C1=O)OC)C)/C=C(\CCCCCC2=CN=CC=C2)/C(=O)O
InChI
InChI=1S/C22H25NO5/c1-14-18(19(24)15(2)21(28-3)20(14)25)12-17(22(26)27)10-6-4-5-8-16-9-7-11-23-13-16/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,26,27)/b17-12+
InChIKey
WWYFKRSBSWBEGV-SFQUDFHCSA-N
Compound name
(2E)-2-[(4-methoxy-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-7-pyridin-3-ylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

119
Patents

383.17328 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.18056 192.8
[M+Na]+ 406.16250 204.3
[M+NH4]+ 401.20710 196.5
[M+K]+ 422.13644 198.5
[M-H]- 382.16600 193.4
[M+Na-2H]- 404.14795 196.0
[M]+ 383.17273 194.2
[M]- 383.17383 194.2
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