CID 16681748

Peniprequinolone

Structural Information

Molecular Formula
C22H25NO5
SMILES
CC(=CCC1=C(C2=C(C=C1)NC(=O)[C@@H]([C@]2(C3=CC=C(C=C3)OC)O)OC)O)C
InChI
InChI=1S/C22H25NO5/c1-13(2)5-6-14-7-12-17-18(19(14)24)22(26,20(28-4)21(25)23-17)15-8-10-16(27-3)11-9-15/h5,7-12,20,24,26H,6H2,1-4H3,(H,23,25)/t20-,22+/m0/s1
InChIKey
ZRZQXSGEIJXJEO-RBBKRZOGSA-N
Compound name
(3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-1,3-dihydroquinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

11
Patents

383.17328 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.18056 192.2
[M+Na]+ 406.16250 199.4
[M-H]- 382.16600 194.6
[M+NH4]+ 401.20710 203.9
[M+K]+ 422.13644 194.2
[M+H-H2O]+ 366.17054 184.2
[M+HCOO]- 428.17148 204.9
[M+CH3COO]- 442.18713 216.2
[M+Na-2H]- 404.14795 192.1
[M]+ 383.17273 192.9
[M]- 383.17383 192.9
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