CID 5281826

Lilaline

Structural Information

Molecular Formula
C20H17NO7
SMILES
CC1CC(NC1=O)C2=C(C=C(C3=C2OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O
InChI
InChI=1S/C20H17NO7/c1-8-6-11(21-20(8)27)14-12(23)7-13(24)15-16(25)17(26)18(28-19(14)15)9-2-4-10(22)5-3-9/h2-5,7-8,11,22-24,26H,6H2,1H3,(H,21,27)
InChIKey
YDCRQLJCXBNURP-UHFFFAOYSA-N
Compound name
3-methyl-5-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

383.1005 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.10778 187.4
[M+Na]+ 406.08972 196.9
[M-H]- 382.09322 193.0
[M+NH4]+ 401.13432 196.3
[M+K]+ 422.06366 192.3
[M+H-H2O]+ 366.09776 180.2
[M+HCOO]- 428.09870 200.1
[M+CH3COO]- 442.11435 212.4
[M+Na-2H]- 404.07517 185.8
[M]+ 383.09995 187.4
[M]- 383.10105 187.4
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